CID 455875

Chembl79698

Structural Information

Molecular Formula
C31H42N4O4
SMILES
CC(C)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O
InChI
InChI=1S/C31H42N4O4/c1-20(2)26-19-32-29(33-26)24(16-22-12-8-6-9-13-22)18-27(36)25(17-23-14-10-7-11-15-23)34-30(37)28(21(3)4)35-31(38)39-5/h6-15,19-21,24-25,27-28,36H,16-18H2,1-5H3,(H,32,33)(H,34,37)(H,35,38)/t24-,25+,27+,28+/m1/s1
InChIKey
XFGUWVSATQAHPT-KNZVSNRJSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3206 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.32788 232.3
[M+Na]+ 557.30982 228.0
[M-H]- 533.31332 235.2
[M+NH4]+ 552.35442 233.1
[M+K]+ 573.28376 225.5
[M+H-H2O]+ 517.31786 221.3
[M+HCOO]- 579.31880 242.8
[M+CH3COO]- 593.33445 251.4
[M+Na-2H]- 555.29527 223.4
[M]+ 534.32005 231.0
[M]- 534.32115 231.0
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.