CID 462819

Chembl15049

Structural Information

Molecular Formula
C32H38N6O4
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)NC(C2=CC=CC=C2)C3=NC4=CC=CC=C4N3)O)N
InChI
InChI=1S/C32H38N6O4/c1-20(33)31(41)34-21(2)32(42)37-26(19-22-11-5-3-6-12-22)27(39)17-18-28(40)38-29(23-13-7-4-8-14-23)30-35-24-15-9-10-16-25(24)36-30/h3-16,20-21,26-27,29,39H,17-19,33H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t20-,21-,26-,27-,29?/m0/s1
InChIKey
YBGCMTJQLKVFHV-FBPJRDHTSA-N
Compound name
(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-N-[1H-benzimidazol-2-yl(phenyl)methyl]-4-hydroxy-6-phenylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

570.2955 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.30278 230.7
[M+Na]+ 593.28472 226.2
[M-H]- 569.28822 234.5
[M+NH4]+ 588.32932 229.8
[M+K]+ 609.25866 223.6
[M+H-H2O]+ 553.29276 219.6
[M+HCOO]- 615.29370 243.5
[M+CH3COO]- 629.30935 261.8
[M+Na-2H]- 591.27017 227.2
[M]+ 570.29495 227.2
[M]- 570.29605 227.2
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.