PubChemLite - Chembl78822 (C34H32N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(CC1=CC=CC=C1)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/C34H32N2O5S/c1-2-23(19-22-9-4-3-5-10-22)29-21-28(37)32(34(38)41-29)31(24-16-17-24)26-12-6-14-27(20-26)36-42(39,40)30-15-7-11-25-13-8-18-35-33(25)30/h3-15,18,20-21,23-24,31,36-37H,2,16-17,19H2,1H3

InChIKey

UDNCOTKJZZVWPV-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-2-oxo-6-(1-phenylbutan-2-yl)pyran-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]+	581.21048	227.5
[M+Na]+	603.19242	232.7
[M-H]-	579.19592	240.2
[M+NH4]+	598.23702	223.3
[M+K]+	619.16636	227.6
[M+H-H2O]+	563.20046	216.5
[M+HCOO]-	625.20140	238.4
[M+CH3COO]-	639.21705	232.6
[M+Na-2H]-	601.17787	229.5
[M]+	580.20265	232.8
[M]-	580.20375	232.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.21048

227.5

[M+Na]+

603.19242

232.7

[M-H]-

579.19592

240.2

[M+NH4]+

598.23702

223.3

[M+K]+

619.16636

227.6

[M+H-H2O]+

563.20046

216.5

[M+HCOO]-

625.20140

238.4

[M+CH3COO]-

639.21705

232.6

[M+Na-2H]-

601.17787

229.5

[M]+

580.20265

232.8

[M]-

580.20375

232.8

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

Chembl78822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe