PubChemLite - Schembl14863920 (C31H33N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)CO)OC

InChI

InChI=1S/C31H33N3O7S/c1-20-7-3-6-10-29(20)42(38,39)33-30(36)22-12-11-21(28(16-22)40-2)15-23-18-34(19-35)27-14-13-24(17-26(23)27)32-31(37)41-25-8-4-5-9-25/h3,6-7,10-14,16-18,25,35H,4-5,8-9,15,19H2,1-2H3,(H,32,37)(H,33,36)

InChIKey

HZAQOSFFIGVMDH-UHFFFAOYSA-N

Compound name

cyclopentyl N-[1-(hydroxymethyl)-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]indol-5-yl]carbamate

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]+	592.21118	237.9
[M+Na]+	614.19312	241.0
[M-H]-	590.19662	249.4
[M+NH4]+	609.23772	242.5
[M+K]+	630.16706	237.6
[M+H-H2O]+	574.20116	229.5
[M+HCOO]-	636.20210	251.5
[M+CH3COO]-	650.21775	255.9
[M+Na-2H]-	612.17857	235.7
[M]+	591.20335	243.9
[M]-	591.20445	243.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.21118

237.9

[M+Na]+

614.19312

241.0

[M-H]-

590.19662

249.4

[M+NH4]+

609.23772

242.5

[M+K]+

630.16706

237.6

[M+H-H2O]+

574.20116

229.5

[M+HCOO]-

636.20210

251.5

[M+CH3COO]-

650.21775

255.9

[M+Na-2H]-

612.17857

235.7

[M]+

591.20335

243.9

[M]-

591.20445

243.9

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

Schembl14863920

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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