CID 490967

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

Structural Information

Molecular Formula
C27H29N5O5
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=NC=CN4)C5CCCCC5)OC
InChI
InChI=1S/C27H29N5O5/c1-36-21-11-9-16(15-22(21)37-2)23(27(34)35)31-26(33)17-8-10-20-19(14-17)30-25(24-28-12-13-29-24)32(20)18-6-4-3-5-7-18/h8-15,18,23H,3-7H2,1-2H3,(H,28,29)(H,31,33)(H,34,35)
InChIKey
MXRYRAARUXJKCF-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(1H-imidazol-2-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

503.21686 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22414 214.1
[M+Na]+ 526.20608 216.9
[M-H]- 502.20958 220.9
[M+NH4]+ 521.25068 216.9
[M+K]+ 542.18002 212.1
[M+H-H2O]+ 486.21412 202.8
[M+HCOO]- 548.21506 225.9
[M+CH3COO]- 562.23071 219.4
[M+Na-2H]- 524.19153 209.8
[M]+ 503.21631 213.5
[M]- 503.21741 213.5
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.