CID 16131513

Rggrlcycrrrfcvcvgr-nh2

Structural Information

Molecular Formula
C88H151N37O19S4
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C88H151N37O19S4/c1-44(2)34-56(117-70(132)52(20-12-30-105-85(95)96)113-64(128)38-109-63(127)37-110-69(131)50(89)18-10-28-103-83(91)92)74(136)120-60(41-146)78(140)119-58(36-48-24-26-49(126)27-25-48)76(138)121-59(40-145)77(139)116-54(22-14-32-107-87(99)100)72(134)114-53(21-13-31-106-86(97)98)71(133)115-55(23-15-33-108-88(101)102)73(135)118-57(35-47-16-8-7-9-17-47)75(137)122-61(42-147)79(141)125-67(46(5)6)82(144)123-62(43-148)80(142)124-66(45(3)4)81(143)111-39-65(129)112-51(68(90)130)19-11-29-104-84(93)94/h7-9,16-17,24-27,44-46,50-62,66-67,126,145-148H,10-15,18-23,28-43,89H2,1-6H3,(H2,90,130)(H,109,127)(H,110,131)(H,111,143)(H,112,129)(H,113,128)(H,114,134)(H,115,133)(H,116,139)(H,117,132)(H,118,135)(H,119,140)(H,120,136)(H,121,138)(H,122,137)(H,123,144)(H,124,142)(H,125,141)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1
InChIKey
SNHVKCNACDVOCL-UEDJBKKJSA-N
Compound name
(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

2158.087 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2159.0943 391.4
[M+Na]+ 2181.0762 374.7
[M-H]- 2157.0797 391.2
[M+NH4]+ 2176.1208 381.3
[M+K]+ 2197.0502 376.5
[M+H-H2O]+ 2141.0843 371.6
[M+HCOO]- 2203.0852 376.7
[M+CH3COO]- 2217.1009 373.9
[M+Na-2H]- 2179.0617 405.3
[M]+ 2158.0865 343.5
[M]- 2158.0875 343.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.