PubChemLite - 88461-84-1 (C30H33N3O5S)

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)CN5CCN(CC5)C

InChI

InChI=1S/C30H33N3O5S/c1-4-37-30(34)29-26-20-24(38-39(35,36)25-13-10-22(2)11-14-25)12-15-27(26)33(23-8-6-5-7-9-23)28(29)21-32-18-16-31(3)17-19-32/h5-15,20H,4,16-19,21H2,1-3H3

InChIKey

ASVHIXQPSDYYMK-UHFFFAOYSA-N

Compound name

ethyl 5-(4-methylphenyl)sulfonyloxy-2-[(4-methylpiperazin-1-yl)methyl]-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]+	548.22138	234.3
[M+Na]+	570.20332	240.4
[M-H]-	546.20682	243.8
[M+NH4]+	565.24792	237.6
[M+K]+	586.17726	234.3
[M+H-H2O]+	530.21136	222.7
[M+HCOO]-	592.21230	243.2
[M+CH3COO]-	606.22795	246.9
[M+Na-2H]-	568.18877	231.4
[M]+	547.21355	239.6
[M]-	547.21465	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.22138

234.3

[M+Na]+

570.20332

240.4

[M-H]-

546.20682

243.8

[M+NH4]+

565.24792

237.6

[M+K]+

586.17726

234.3

[M+H-H2O]+

530.21136

222.7

[M+HCOO]-

592.21230

243.2

[M+CH3COO]-

606.22795

246.9

[M+Na-2H]-

568.18877

231.4

[M]+

547.21355

239.6

[M]-

547.21465

239.6

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

88461-84-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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