CID 5276196

Schembl4124811

Structural Information

Molecular Formula
C33H33N5O3
SMILES
CC(C)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
InChI
InChI=1S/C33H33N5O3/c1-20(2)30(33(40)41)37-32(39)23-14-16-29-27(18-23)36-31(38(29)24-11-7-4-8-12-24)22-13-15-25-26(17-22)34-19-28(35-25)21-9-5-3-6-10-21/h3,5-6,9-10,13-20,24,30H,4,7-8,11-12H2,1-2H3,(H,37,39)(H,40,41)
InChIKey
PXJMQKMBQSCXMN-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

547.25836 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.26564 229.5
[M+Na]+ 570.24758 231.3
[M-H]- 546.25108 236.4
[M+NH4]+ 565.29218 229.5
[M+K]+ 586.22152 224.0
[M+H-H2O]+ 530.25562 215.6
[M+HCOO]- 592.25656 237.4
[M+CH3COO]- 606.27221 232.8
[M+Na-2H]- 568.23303 226.7
[M]+ 547.25781 226.5
[M]- 547.25891 226.5
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.