CID 490956

(2r)-2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]pentanedioic acid

Structural Information

Molecular Formula
C24H26N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O)N=C2C4=CC=CC=N4
InChI
InChI=1S/C24H26N4O5/c29-21(30)12-10-18(24(32)33)27-23(31)15-9-11-20-19(14-15)26-22(17-8-4-5-13-25-17)28(20)16-6-2-1-3-7-16/h4-5,8-9,11,13-14,16,18H,1-3,6-7,10,12H2,(H,27,31)(H,29,30)(H,32,33)/t18-/m1/s1
InChIKey
XGKAPMFCXMHHKR-GOSISDBHSA-N
Compound name
(2R)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.1903 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19758 203.0
[M+Na]+ 473.17952 204.8
[M-H]- 449.18302 206.5
[M+NH4]+ 468.22412 207.3
[M+K]+ 489.15346 200.4
[M+H-H2O]+ 433.18756 192.2
[M+HCOO]- 495.18850 214.3
[M+CH3COO]- 509.20415 229.7
[M+Na-2H]- 471.16497 200.9
[M]+ 450.18975 200.5
[M]- 450.19085 200.5
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.