PubChemLite - Schembl7406005 (C30H34N2O7S)

Structural Information

Molecular Formula

SMILES

CCC(CCOCCOC)C1=CC(=C(C(=O)O1)C(C2CC2)C3=CC(=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C#N)O

InChI

InChI=1S/C30H34N2O7S/c1-3-21(13-14-38-16-15-37-2)27-18-26(33)29(30(34)39-27)28(22-9-10-22)23-5-4-6-24(17-23)32-40(35,36)25-11-7-20(19-31)8-12-25/h4-8,11-12,17-18,21-22,28,32-33H,3,9-10,13-16H2,1-2H3

InChIKey

HSKYBHCOFAFSRZ-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[cyclopropyl-[4-hydroxy-6-[1-(2-methoxyethoxy)pentan-3-yl]-2-oxopyran-3-yl]methyl]phenyl]benzenesulfonamide

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]+	567.21598	230.8
[M+Na]+	589.19792	241.5
[M-H]-	565.20142	241.2
[M+NH4]+	584.24252	229.8
[M+K]+	605.17186	233.9
[M+H-H2O]+	549.20596	217.7
[M+HCOO]-	611.20690	242.1
[M+CH3COO]-	625.22255	257.0
[M+Na-2H]-	587.18337	230.3
[M]+	566.20815	236.6
[M]-	566.20925	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.21598

230.8

[M+Na]+

589.19792

241.5

[M-H]-

565.20142

241.2

[M+NH4]+

584.24252

229.8

[M+K]+

605.17186

233.9

[M+H-H2O]+

549.20596

217.7

[M+HCOO]-

611.20690

242.1

[M+CH3COO]-

625.22255

257.0

[M+Na-2H]-

587.18337

230.3

[M]+

566.20815

236.6

[M]-

566.20925

236.6

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

Schembl7406005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe