CID 49773014

2-[1h-benzimidazol-2-ylmethyl-(4-methylbenzoyl)amino]-5-[[3-(trifluoromethyl)-2-pyridyl]oxy]benzoic acid

Structural Information

Molecular Formula
C29H21F3N4O4
SMILES
CC1=CC=C(C=C1)C(=O)N(CC2=NC3=CC=CC=C3N2)C4=C(C=C(C=C4)OC5=C(C=CC=N5)C(F)(F)F)C(=O)O
InChI
InChI=1S/C29H21F3N4O4/c1-17-8-10-18(11-9-17)27(37)36(16-25-34-22-6-2-3-7-23(22)35-25)24-13-12-19(15-20(24)28(38)39)40-26-21(29(30,31)32)5-4-14-33-26/h2-15H,16H2,1H3,(H,34,35)(H,38,39)
InChIKey
ISGZFAURSHEXCF-UHFFFAOYSA-N
Compound name
2-[1H-benzimidazol-2-ylmethyl-(4-methylbenzoyl)amino]-5-[3-(trifluoromethyl)pyridin-2-yl]oxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

546.1515 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.15878 226.7
[M+Na]+ 569.14072 233.1
[M-H]- 545.14422 232.3
[M+NH4]+ 564.18532 227.9
[M+K]+ 585.11466 226.1
[M+H-H2O]+ 529.14876 211.8
[M+HCOO]- 591.14970 238.4
[M+CH3COO]- 605.16535 231.9
[M+Na-2H]- 567.12617 226.3
[M]+ 546.15095 226.1
[M]- 546.15205 226.1
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.