PubChemLite - 88461-83-0 (C29H30N2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4)CN5CCOCC5

InChI

InChI=1S/C29H30N2O6S/c1-3-36-29(32)28-25-19-23(37-38(33,34)24-12-9-21(2)10-13-24)11-14-26(25)31(22-7-5-4-6-8-22)27(28)20-30-15-17-35-18-16-30/h4-14,19H,3,15-18,20H2,1-2H3

InChIKey

VWOGVFJRNOCICE-UHFFFAOYSA-N

Compound name

ethyl 5-(4-methylphenyl)sulfonyloxy-2-(morpholin-4-ylmethyl)-1-phenylindole-3-carboxylate

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]+	535.18971	228.4
[M+Na]+	557.17165	234.3
[M-H]-	533.17515	239.8
[M+NH4]+	552.21625	232.0
[M+K]+	573.14559	230.5
[M+H-H2O]+	517.17969	217.6
[M+HCOO]-	579.18063	238.5
[M+CH3COO]-	593.19628	235.2
[M+Na-2H]-	555.15710	227.3
[M]+	534.18188	234.5
[M]-	534.18298	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.18971

228.4

[M+Na]+

557.17165

234.3

[M-H]-

533.17515

239.8

[M+NH4]+

552.21625

232.0

[M+K]+

573.14559

230.5

[M+H-H2O]+

517.17969

217.6

[M+HCOO]-

579.18063

238.5

[M+CH3COO]-

593.19628

235.2

[M+Na-2H]-

555.15710

227.3

[M]+

534.18188

234.5

[M]-

534.18298

234.5

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

88461-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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