PubChemLite - Vimnerixin (C19H25FN4O5S2)

Structural Information

Molecular Formula

SMILES

CC1CN(C1)S(=O)(=O)NC2=CC(=NC(=N2)SCC3=CC=C(C=C3)F)O[C@H](C)[C@H](CO)O

InChI

InChI=1S/C19H25FN4O5S2/c1-12-8-24(9-12)31(27,28)23-17-7-18(29-13(2)16(26)10-25)22-19(21-17)30-11-14-3-5-15(20)6-4-14/h3-7,12-13,16,25-26H,8-11H2,1-2H3,(H,21,22,23)/t13-,16+/m1/s1

InChIKey

UCCNQCNIPRKLRP-CJNGLKHVSA-N

Compound name

N-[6-[(2R,3S)-3,4-dihydroxybutan-2-yl]oxy-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-yl]-3-methylazetidine-1-sulfonamide

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]+	473.13231	202.3
[M+Na]+	495.11425	202.9
[M-H]-	471.11775	201.5
[M+NH4]+	490.15885	197.8
[M+K]+	511.08819	200.4
[M+H-H2O]+	455.12229	184.5
[M+HCOO]-	517.12323	202.9
[M+CH3COO]-	531.13888	231.6
[M+Na-2H]-	493.09970	199.5
[M]+	472.12448	211.8
[M]-	472.12558	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.13231

202.3

[M+Na]+

495.11425

202.9

[M-H]-

471.11775

201.5

[M+NH4]+

490.15885

197.8

[M+K]+

511.08819

200.4

[M+H-H2O]+

455.12229

184.5

[M+HCOO]-

517.12323

202.9

[M+CH3COO]-

531.13888

231.6

[M+Na-2H]-

493.09970

199.5

[M]+

472.12448

211.8

[M]-

472.12558

211.8

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

Vimnerixin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe