PubChemLite - Bms-963272 (C24H21F6N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=C(C(=O)N[C@@](C2)(C3=CC=C(C=C3)OCCCC(F)(F)F)C(F)(F)F)C4=NNN=N4

InChI

InChI=1S/C24H21F6N5O2/c1-14-3-5-15(6-4-14)18-13-22(24(28,29)30,31-21(36)19(18)20-32-34-35-33-20)16-7-9-17(10-8-16)37-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,31,36)(H,32,33,34,35)/t22-/m0/s1

InChIKey

AEMPUAWUDAMJBV-QFIPXVFZSA-N

Compound name

(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	526.16728	222.8
[M+Na]+	548.14922	231.0
[M-H]-	524.15272	219.6
[M+NH4]+	543.19382	223.7
[M+K]+	564.12316	220.9
[M+H-H2O]+	508.15726	205.7
[M+HCOO]-	570.15820	225.2
[M+CH3COO]-	584.17385	237.0
[M+Na-2H]-	546.13467	220.9
[M]+	525.15945	213.8
[M]-	525.16055	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.16728

222.8

[M+Na]+

548.14922

231.0

[M-H]-

524.15272

219.6

[M+NH4]+

543.19382

223.7

[M+K]+

564.12316

220.9

[M+H-H2O]+

508.15726

205.7

[M+HCOO]-

570.15820

225.2

[M+CH3COO]-

584.17385

237.0

[M+Na-2H]-

546.13467

220.9

[M]+

525.15945

213.8

[M]-

525.16055

213.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bms-963272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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