CID 15956471

(2r)-2-[[2-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid

Structural Information

Molecular Formula
C32H33N5O6
SMILES
CC(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=CC=C5C(=O)N[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C32H33N5O6/c1-20(2)15-16-35-25-12-6-5-11-23(25)33-28(35)19-37-27-14-8-7-13-26(27)36(32(37)43)18-21-9-3-4-10-22(21)30(40)34-24(31(41)42)17-29(38)39/h3-14,20,24H,15-19H2,1-2H3,(H,34,40)(H,38,39)(H,41,42)/t24-/m1/s1
InChIKey
JKBVZLAVGHHUPY-XMMPIXPASA-N
Compound name
(2R)-2-[[2-[[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

583.2431 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.25038 236.8
[M+Na]+ 606.23232 240.8
[M-H]- 582.23582 242.5
[M+NH4]+ 601.27692 237.5
[M+K]+ 622.20626 236.1
[M+H-H2O]+ 566.24036 226.3
[M+HCOO]- 628.24130 249.0
[M+CH3COO]- 642.25695 257.5
[M+Na-2H]- 604.21777 231.9
[M]+ 583.24255 243.5
[M]- 583.24365 243.5
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.