CID 491213

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

Structural Information

Molecular Formula
C28H29N3O6
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)OC
InChI
InChI=1S/C28H29N3O6/c1-35-23-11-9-17(15-24(23)36-2)25(28(33)34)30-27(32)18-8-10-22-21(14-18)29-26(19-12-13-37-16-19)31(22)20-6-4-3-5-7-20/h8-16,20,25H,3-7H2,1-2H3,(H,30,32)(H,33,34)
InChIKey
ZLBLURLMJHYVOI-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

503.20563 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21291 216.4
[M+Na]+ 526.19485 219.4
[M-H]- 502.19835 227.3
[M+NH4]+ 521.23945 221.2
[M+K]+ 542.16879 217.1
[M+H-H2O]+ 486.20289 206.3
[M+HCOO]- 548.20383 231.1
[M+CH3COO]- 562.21948 223.2
[M+Na-2H]- 524.18030 212.0
[M]+ 503.20508 218.8
[M]- 503.20618 218.8
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.