CID 16130832

Nh2-rggrlayarrrfavavgr-nh2

Structural Information

Molecular Formula
C88H151N37O19
SMILES
C[C@@H](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](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)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](CC2=CC=C(C=C2)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C88H151N37O19/c1-44(2)38-60(122-74(136)56(24-16-34-105-85(95)96)117-64(128)42-109-63(127)41-110-73(135)54(89)22-14-32-103-83(91)92)78(140)112-48(8)70(132)121-61(40-52-28-30-53(126)31-29-52)79(141)113-47(7)69(131)118-57(25-17-35-106-86(97)98)75(137)119-58(26-18-36-107-87(99)100)76(138)120-59(27-19-37-108-88(101)102)77(139)123-62(39-51-20-12-11-13-21-51)80(142)114-49(9)71(133)125-67(46(5)6)82(144)115-50(10)72(134)124-66(45(3)4)81(143)111-43-65(129)116-55(68(90)130)23-15-33-104-84(93)94/h11-13,20-21,28-31,44-50,54-62,66-67,126H,14-19,22-27,32-43,89H2,1-10H3,(H2,90,130)(H,109,127)(H,110,135)(H,111,143)(H,112,140)(H,113,141)(H,114,142)(H,115,144)(H,116,129)(H,117,128)(H,118,131)(H,119,137)(H,120,138)(H,121,132)(H,122,136)(H,123,139)(H,124,134)(H,125,133)(H4,91,92,103)(H4,93,94,104)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t47-,48-,49-,50-,54-,55-,56-,57-,58-,59-,60-,61-,62-,66-,67-/m0/s1
InChIKey
SGLPJDNGOCHWAQ-HDKJDNCTSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-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-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-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-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-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

1
References

0
Patents

2030.1987 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2031.2060 352.5
[M+Na]+ 2053.1879 331.1
[M-H]- 2029.1914 350.8
[M+NH4]+ 2048.2325 339.7
[M+K]+ 2069.1619 335.1
[M+H-H2O]+ 2013.1960 329.5
[M+HCOO]- 2075.1969 335.7
[M+CH3COO]- 2089.2126 333.8
[M+Na-2H]- 2051.1734 370.7
[M]+ 2030.1982 287.9
[M]- 2030.1992 287.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.