CID 56949517

Gsk2636771

Structural Information

Molecular Formula
C22H22F3N3O3
SMILES
CC1=C(C=CC=C1C(F)(F)F)CN2C(=NC3=C(C=C(C=C32)N4CCOCC4)C(=O)O)C
InChI
InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)
InChIKey
XTKLTGBKIDQGQL-UHFFFAOYSA-N
Compound name
2-methyl-1-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-6-morpholin-4-ylbenzimidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

23
References

3045
Patents

433.16132 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.16860 204.8
[M+Na]+ 456.15054 215.0
[M+NH4]+ 451.19514 207.8
[M+K]+ 472.12448 211.6
[M-H]- 432.15404 204.4
[M+Na-2H]- 454.13599 207.1
[M]+ 433.16077 205.9
[M]- 433.16187 205.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe