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]+ 572.239176 232.7
[M+Na]+ 594.221118 233.8
[M-H]- 570.224624 243.1
[M+NH4]+ 589.265723 231.7
[M+K]+ 610.195058 232.7
[M+H-H2O]+ 554.229160 220.1
[M+HCOO]- 616.230101 240.4
[M+CH3COO]- 630.245751 236.8
[M+Na-2H]- 592.206566 229.5
[M]+ 571.23135142 233.3
[M]- 571.23244858 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.