CID 490942

2-[[1-cyclohexyl-2-(2-methylprop-1-enyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C28H33N3O5
SMILES
CC(=CC1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)NC(C4=CC(=C(C=C4)OC)OC)C(=O)O)C
InChI
InChI=1S/C28H33N3O5/c1-17(2)14-25-29-21-15-19(10-12-22(21)31(25)20-8-6-5-7-9-20)27(32)30-26(28(33)34)18-11-13-23(35-3)24(16-18)36-4/h10-16,20,26H,5-9H2,1-4H3,(H,30,32)(H,33,34)
InChIKey
QXBCOAZAISMFKA-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(2-methylprop-1-enyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.24203 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.24931 219.1
[M+Na]+ 514.23125 221.4
[M-H]- 490.23475 225.1
[M+NH4]+ 509.27585 224.3
[M+K]+ 530.20519 217.2
[M+H-H2O]+ 474.23929 208.5
[M+HCOO]- 536.24023 231.6
[M+CH3COO]- 550.25588 242.6
[M+Na-2H]- 512.21670 213.6
[M]+ 491.24148 219.8
[M]- 491.24258 219.8
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.