PubChemLite - Schembl12333837 (C23H24ClNO6S)

Structural Information

Molecular Formula

SMILES

C1CC(CN(C1)S(=O)(=O)CC2=CC=CC=C2)(CC3=CC=C(C=C3)Cl)C(=O)/C=C(/C(=O)O)\O

InChI

InChI=1S/C23H24ClNO6S/c24-19-9-7-17(8-10-19)14-23(21(27)13-20(26)22(28)29)11-4-12-25(16-23)32(30,31)15-18-5-2-1-3-6-18/h1-3,5-10,13,26H,4,11-12,14-16H2,(H,28,29)/b20-13-

InChIKey

FCMIBEDVUPBTKX-MOSHPQCFSA-N

Compound name

(Z)-4-[1-benzylsulfonyl-3-[(4-chlorophenyl)methyl]piperidin-3-yl]-2-hydroxy-4-oxobut-2-enoic acid

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]+	478.10858	205.0
[M+Na]+	500.09052	208.1
[M-H]-	476.09402	209.4
[M+NH4]+	495.13512	212.0
[M+K]+	516.06446	202.4
[M+H-H2O]+	460.09856	197.8
[M+HCOO]-	522.09950	207.4
[M+CH3COO]-	536.11515	224.1
[M+Na-2H]-	498.07597	204.2
[M]+	477.10075	205.9
[M]-	477.10185	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.10858

205.0

[M+Na]+

500.09052

208.1

[M-H]-

476.09402

209.4

[M+NH4]+

495.13512

212.0

[M+K]+

516.06446

202.4

[M+H-H2O]+

460.09856

197.8

[M+HCOO]-

522.09950

207.4

[M+CH3COO]-

536.11515

224.1

[M+Na-2H]-

498.07597

204.2

[M]+

477.10075

205.9

[M]-

477.10185

205.9

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

Schembl12333837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe