PubChemLite - Bms-986172 (C24H22F7N7O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2C=CC(=N2)C3=C(C(=O)N[C@@](C3)(C4=C(C=C(C=C4)OCCCC(F)(F)F)F)C(F)(F)F)N5C(=O)NN=N5

InChI

InChI=1S/C24H22F7N7O3/c25-17-10-14(41-9-1-7-23(26,27)28)4-5-16(17)22(24(29,30)31)11-15(18-6-8-37(34-18)12-13-2-3-13)19(20(39)32-22)38-21(40)33-35-36-38/h4-6,8,10,13H,1-3,7,9,11-12H2,(H,32,39)(H,33,36,40)/t22-/m0/s1

InChIKey

VFFPVFKSCNJAMO-QFIPXVFZSA-N

Compound name

(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-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]+	590.17452	230.4
[M+Na]+	612.15646	241.3
[M-H]-	588.15996	228.6
[M+NH4]+	607.20106	224.4
[M+K]+	628.13040	229.2
[M+H-H2O]+	572.16450	215.2
[M+HCOO]-	634.16544	232.7
[M+CH3COO]-	648.18109	247.0
[M+Na-2H]-	610.14191	224.9
[M]+	589.16669	226.4
[M]-	589.16779	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.17452

230.4

[M+Na]+

612.15646

241.3

[M-H]-

588.15996

228.6

[M+NH4]+

607.20106

224.4

[M+K]+

628.13040

229.2

[M+H-H2O]+

572.16450

215.2

[M+HCOO]-

634.16544

232.7

[M+CH3COO]-

648.18109

247.0

[M+Na-2H]-

610.14191

224.9

[M]+

589.16669

226.4

[M]-

589.16779

226.4

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

Bms-986172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe