PubChemLite - Schembl7400677 (C30H35N3O9S)

Structural Information

Molecular Formula

SMILES

CN1C=C(N=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(C=C(C=C5)OCCOCCOCCOC)OC4=O)O

InChI

InChI=1S/C30H35N3O9S/c1-33-18-26(31-19-33)43(36,37)32-22-5-3-4-21(16-22)27(20-6-7-20)28-29(34)24-9-8-23(17-25(24)42-30(28)35)41-15-14-40-13-12-39-11-10-38-2/h3-5,8-9,16-20,27,32,34H,6-7,10-15H2,1-2H3

InChIKey

YIQMLPUYNLJPQY-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-[4-hydroxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-oxochromen-3-yl]methyl]phenyl]-1-methylimidazole-4-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]+	614.21668	238.0
[M+Na]+	636.19862	243.9
[M-H]-	612.20212	248.3
[M+NH4]+	631.24322	233.5
[M+K]+	652.17256	240.1
[M+H-H2O]+	596.20666	228.8
[M+HCOO]-	658.20760	250.8
[M+CH3COO]-	672.22325	258.3
[M+Na-2H]-	634.18407	239.0
[M]+	613.20885	253.6
[M]-	613.20995	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.21668

238.0

[M+Na]+

636.19862

243.9

[M-H]-

612.20212

248.3

[M+NH4]+

631.24322

233.5

[M+K]+

652.17256

240.1

[M+H-H2O]+

596.20666

228.8

[M+HCOO]-

658.20760

250.8

[M+CH3COO]-

672.22325

258.3

[M+Na-2H]-

634.18407

239.0

[M]+

613.20885

253.6

[M]-

613.20995

253.6

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

Schembl7400677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe