CID 5276191

Threonine, n-[[1-cyclohexyl-2-(2-phenyl-6-quinoxalinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C32H31N5O4
SMILES
C[C@H](C(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=NC=C(N=C4C=C3)C5=CC=CC=C5)C6CCCCC6)O
InChI
InChI=1S/C32H31N5O4/c1-19(38)29(32(40)41)36-31(39)22-13-15-28-26(17-22)35-30(37(28)23-10-6-3-7-11-23)21-12-14-24-25(16-21)33-18-27(34-24)20-8-4-2-5-9-20/h2,4-5,8-9,12-19,23,29,38H,3,6-7,10-11H2,1H3,(H,36,39)(H,40,41)/t19-,29?/m1/s1
InChIKey
DJSPBGXAKTZKEG-COBFLCELSA-N
Compound name
(3R)-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

549.2376 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.24488 225.8
[M+Na]+ 572.22682 227.3
[M-H]- 548.23032 231.8
[M+NH4]+ 567.27142 225.0
[M+K]+ 588.20076 220.7
[M+H-H2O]+ 532.23486 212.6
[M+HCOO]- 594.23580 232.9
[M+CH3COO]- 608.25145 228.9
[M+Na-2H]- 570.21227 223.8
[M]+ 549.23705 222.3
[M]- 549.23815 222.3
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.