CID 16136437

Rggrlcycrrrfcvcvgr

Structural Information

Molecular Formula
C88H150N36O20S4
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)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C88H150N36O20S4/c1-44(2)34-56(116-69(130)51(19-11-29-103-84(92)93)111-64(127)38-108-63(126)37-109-68(129)50(89)18-10-28-102-83(90)91)73(134)119-60(41-146)77(138)118-58(36-48-24-26-49(125)27-25-48)75(136)120-59(40-145)76(137)115-53(21-13-31-105-86(96)97)71(132)113-52(20-12-30-104-85(94)95)70(131)114-54(22-14-32-106-87(98)99)72(133)117-57(35-47-16-8-7-9-17-47)74(135)121-61(42-147)78(139)124-67(46(5)6)81(142)122-62(43-148)79(140)123-66(45(3)4)80(141)110-39-65(128)112-55(82(143)144)23-15-33-107-88(100)101/h7-9,16-17,24-27,44-46,50-62,66-67,125,145-148H,10-15,18-23,28-43,89H2,1-6H3,(H,108,126)(H,109,129)(H,110,141)(H,111,127)(H,112,128)(H,113,132)(H,114,131)(H,115,137)(H,116,130)(H,117,133)(H,118,138)(H,119,134)(H,120,136)(H,121,135)(H,122,142)(H,123,140)(H,124,139)(H,143,144)(H4,90,91,102)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1
InChIKey
XVVTWELITATBSB-UEDJBKKJSA-N
Compound name
(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

226
Patents

2159.071 Da
Monoisotopic Mass

-7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2160.0783 397.0
[M+Na]+ 2182.0602 379.8
[M-H]- 2158.0637 397.0
[M+NH4]+ 2177.1048 386.7
[M+K]+ 2198.0342 381.6
[M+H-H2O]+ 2142.0683 376.4
[M+HCOO]- 2204.0692 381.9
[M+CH3COO]- 2218.0849 379.1
[M+Na-2H]- 2180.0457 411.3
[M]+ 2159.0705 348.0
[M]- 2159.0715 348.0
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.