PubChemLite - Chembl432636 (C28H38N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=[N+](C=C1)[O-])C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)/C(=N/OC)/C4=CC=C(C=C4)S(=O)(=O)C

InChI

InChI=1S/C28H38N4O5S/c1-20-10-17-32(34)21(2)25(20)27(33)30-18-13-28(3,14-19-30)31-15-11-23(12-16-31)26(29-37-4)22-6-8-24(9-7-22)38(5,35)36/h6-10,17,23H,11-16,18-19H2,1-5H3/b29-26+

InChIKey

VPBHREZHCLGHFW-PBBVDAKRSA-N

Compound name

(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-(4-methylsulfonylphenyl)carbonimidoyl]piperidin-1-yl]-4-methylpiperidin-1-yl]methanone

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]+	543.26358	229.2
[M+Na]+	565.24552	229.7
[M-H]-	541.24902	235.7
[M+NH4]+	560.29012	230.5
[M+K]+	581.21946	220.3
[M+H-H2O]+	525.25356	221.5
[M+HCOO]-	587.25450	233.1
[M+CH3COO]-	601.27015	241.0
[M+Na-2H]-	563.23097	228.8
[M]+	542.25575	224.3
[M]-	542.25685	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.26358

229.2

[M+Na]+

565.24552

229.7

[M-H]-

541.24902

235.7

[M+NH4]+

560.29012

230.5

[M+K]+

581.21946

220.3

[M+H-H2O]+

525.25356

221.5

[M+HCOO]-

587.25450

233.1

[M+CH3COO]-

601.27015

241.0

[M+Na-2H]-

563.23097

228.8

[M]+

542.25575

224.3

[M]-

542.25685

224.3

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

Chembl432636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe