CID 510525

Butyl (2s)-2-[(5-{n-[(1s)-1-(butoxycarbonyl)-2-phenylethyl]carbamoyl}imidazol-4-yl)carbonylamino]-3-phenylpropanoate

Structural Information

Molecular Formula
C31H38N4O6
SMILES
CCCCOC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=C(N=CN2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)OCCCC
InChI
InChI=1S/C31H38N4O6/c1-3-5-17-40-30(38)24(19-22-13-9-7-10-14-22)34-28(36)26-27(33-21-32-26)29(37)35-25(31(39)41-18-6-4-2)20-23-15-11-8-12-16-23/h7-16,21,24-25H,3-6,17-20H2,1-2H3,(H,32,33)(H,34,36)(H,35,37)/t24-,25-/m0/s1
InChIKey
CUQRKDVIVYPMME-DQEYMECFSA-N
Compound name
butyl (2S)-2-[[4-[[(2S)-1-butoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2791 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28638 236.1
[M+Na]+ 585.26832 232.8
[M-H]- 561.27182 240.0
[M+NH4]+ 580.31292 236.0
[M+K]+ 601.24226 229.9
[M+H-H2O]+ 545.27636 223.8
[M+HCOO]- 607.27730 250.6
[M+CH3COO]- 621.29295 253.9
[M+Na-2H]- 583.25377 230.1
[M]+ 562.27855 238.7
[M]- 562.27965 238.7
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.