PubChemLite - Schembl7397144 (C33H36N2O6S)

Structural Information

Molecular Formula

SMILES

CCC(CC1CCCOC1)C2=CC(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC6=C5N=CC=C6)O

InChI

InChI=1S/C33H36N2O6S/c1-2-22(17-21-7-6-16-40-20-21)28-19-27(36)31(33(37)41-28)30(23-13-14-23)25-9-3-11-26(18-25)35-42(38,39)29-12-4-8-24-10-5-15-34-32(24)29/h3-5,8-12,15,18-19,21-23,30,35-36H,2,6-7,13-14,16-17,20H2,1H3

InChIKey

FWQNZMHCGFTDLE-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-6-[1-(oxan-3-yl)butan-2-yl]-2-oxopyran-3-yl]methyl]phenyl]quinoline-8-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]+	589.23671	226.8
[M+Na]+	611.21865	229.8
[M-H]-	587.22215	239.3
[M+NH4]+	606.26325	220.8
[M+K]+	627.19259	227.3
[M+H-H2O]+	571.22669	216.1
[M+HCOO]-	633.22763	233.4
[M+CH3COO]-	647.24328	231.0
[M+Na-2H]-	609.20410	227.6
[M]+	588.22888	230.2
[M]-	588.22998	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.23671

226.8

[M+Na]+

611.21865

229.8

[M-H]-

587.22215

239.3

[M+NH4]+

606.26325

220.8

[M+K]+

627.19259

227.3

[M+H-H2O]+

571.22669

216.1

[M+HCOO]-

633.22763

233.4

[M+CH3COO]-

647.24328

231.0

[M+Na-2H]-

609.20410

227.6

[M]+

588.22888

230.2

[M]-

588.22998

230.2

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

Schembl7397144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe