CID 490941

2-[[1-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C32H33N3O7
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC5=C(C=C4)OCCO5)C6CCCCC6)OC
InChI
InChI=1S/C32H33N3O7/c1-39-25-12-9-19(17-27(25)40-2)29(32(37)38)34-31(36)21-8-11-24-23(16-21)33-30(35(24)22-6-4-3-5-7-22)20-10-13-26-28(18-20)42-15-14-41-26/h8-13,16-18,22,29H,3-7,14-15H2,1-2H3,(H,34,36)(H,37,38)
InChIKey
RIQLLBZKQUGBFG-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.2319 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.23918 232.7
[M+Na]+ 594.22112 233.8
[M-H]- 570.22462 243.1
[M+NH4]+ 589.26572 231.7
[M+K]+ 610.19506 232.7
[M+H-H2O]+ 554.22916 220.1
[M+HCOO]- 616.23010 240.4
[M+CH3COO]- 630.24575 236.8
[M+Na-2H]- 592.20657 229.5
[M]+ 571.23135 233.3
[M]- 571.23245 233.3
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.