CID 71452499

Chembl2207245

Structural Information

Molecular Formula
C32H53N9O8
SMILES
CC[C@H](C)[C@H](C(=O)N[C@H]1CCCCNC1=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)N
InChI
InChI=1S/C32H53N9O8/c1-6-18(4)26(32(49)38-21-9-7-8-12-35-28(21)45)41-29(46)22(10-11-25(42)43)37-31(48)24(14-20-15-34-16-36-20)40-30(47)23(13-17(2)3)39-27(44)19(5)33/h15-19,21-24,26H,6-14,33H2,1-5H3,(H,34,36)(H,35,45)(H,37,48)(H,38,49)(H,39,44)(H,40,47)(H,41,46)(H,42,43)/t18-,19+,21-,22+,23-,24-,26+/m0/s1
InChIKey
RSMGOSPWIVAHLY-WRWRJPAWSA-N
Compound name
(4R)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[(2R,3S)-3-methyl-1-oxo-1-[[(3S)-2-oxoazepan-3-yl]amino]pentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

691.40173 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.40901 249.0
[M+Na]+ 714.39095 240.5
[M-H]- 690.39445 244.6
[M+NH4]+ 709.43555 246.0
[M+K]+ 730.36489 230.5
[M+H-H2O]+ 674.39899 222.3
[M+HCOO]- 736.39993 247.0
[M+CH3COO]- 750.41558 285.2
[M+Na-2H]- 712.37640 270.2
[M]+ 691.40118 275.3
[M]- 691.40228 275.3
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.