PubChemLite - Schembl7403592 (C31H34N2O9S)

Structural Information

Molecular Formula

SMILES

COCCOCCOCCOC1=CC2=C(C=C1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=N5)O

InChI

InChI=1S/C31H34N2O9S/c1-38-13-14-39-15-16-40-17-18-41-24-10-11-25-26(20-24)42-31(35)29(30(25)34)28(21-8-9-21)22-5-4-6-23(19-22)33-43(36,37)27-7-2-3-12-32-27/h2-7,10-12,19-21,28,33-34H,8-9,13-18H2,1H3

InChIKey

XMXFPJACKXUQAF-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]pyridine-2-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]+	611.20578	235.0
[M+Na]+	633.18772	238.9
[M-H]-	609.19122	244.9
[M+NH4]+	628.23232	229.5
[M+K]+	649.16166	236.0
[M+H-H2O]+	593.19576	223.9
[M+HCOO]-	655.19670	246.7
[M+CH3COO]-	669.21235	258.1
[M+Na-2H]-	631.17317	238.1
[M]+	610.19795	247.8
[M]-	610.19905	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.20578

235.0

[M+Na]+

633.18772

238.9

[M-H]-

609.19122

244.9

[M+NH4]+

628.23232

229.5

[M+K]+

649.16166

236.0

[M+H-H2O]+

593.19576

223.9

[M+HCOO]-

655.19670

246.7

[M+CH3COO]-

669.21235

258.1

[M+Na-2H]-

631.17317

238.1

[M]+

610.19795

247.8

[M]-

610.19905

247.8

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

Schembl7403592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe