CID 71267445

Friluglanstat

Structural Information

Molecular Formula
C25H20ClF3N4O3
SMILES
CC1=C(C=CC=C1Cl)NC(=O)C2=C3C(=CC(=C2)NC(=O)C4=CC=CC=C4C(F)(F)F)NC(=N3)COC
InChI
InChI=1S/C25H20ClF3N4O3/c1-13-18(26)8-5-9-19(13)32-24(35)16-10-14(11-20-22(16)33-21(31-20)12-36-2)30-23(34)15-6-3-4-7-17(15)25(27,28)29/h3-11H,12H2,1-2H3,(H,30,34)(H,31,33)(H,32,35)
InChIKey
ZPONWJXTHMDOSV-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

516.1176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.12488 219.6
[M+Na]+ 539.10682 228.6
[M-H]- 515.11032 223.8
[M+NH4]+ 534.15142 225.6
[M+K]+ 555.08076 220.3
[M+H-H2O]+ 499.11486 207.3
[M+HCOO]- 561.11580 230.7
[M+CH3COO]- 575.13145 244.5
[M+Na-2H]- 537.09227 219.1
[M]+ 516.11705 221.6
[M]- 516.11815 221.6
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.