PubChemLite - Schembl6789264 (C30H33ClN4O5S)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCN3CCS(=O)(=O)CC3)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H33ClN4O5S/c1-33-21-27(30(37)32-19-22-4-6-25(31)7-5-22)29(36)26-18-23(20-35-9-13-40-14-10-35)17-24(28(26)33)3-2-8-34-11-15-41(38,39)16-12-34/h4-7,17-18,21H,8-16,19-20H2,1H3,(H,32,37)

InChIKey

IQICEVRDCOHUEE-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-8-[3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-ynyl]-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide

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]+	597.19332	239.5
[M+Na]+	619.17526	247.4
[M-H]-	595.17876	243.8
[M+NH4]+	614.21986	239.3
[M+K]+	635.14920	237.2
[M+H-H2O]+	579.18330	221.4
[M+HCOO]-	641.18424	235.4
[M+CH3COO]-	655.19989	241.4
[M+Na-2H]-	617.16071	235.3
[M]+	596.18549	234.6
[M]-	596.18659	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.19332

239.5

[M+Na]+

619.17526

247.4

[M-H]-

595.17876

243.8

[M+NH4]+

614.21986

239.3

[M+K]+

635.14920

237.2

[M+H-H2O]+

579.18330

221.4

[M+HCOO]-

641.18424

235.4

[M+CH3COO]-

655.19989

241.4

[M+Na-2H]-

617.16071

235.3

[M]+

596.18549

234.6

[M]-

596.18659

234.6

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

Schembl6789264

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe