PubChemLite - 116736-24-4 (C28H29BrN2O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=C(C=C3)OC)CSC4=CC=CC=C4

InChI

InChI=1S/C28H29BrN2O4S/c1-5-35-28(33)26-24(17-36-20-9-7-6-8-10-20)31(18-11-13-19(34-4)14-12-18)23-15-22(29)27(32)21(25(23)26)16-30(2)3/h6-15,32H,5,16-17H2,1-4H3

InChIKey

HZHTVDGBDBWSKU-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-(4-methoxyphenyl)-2-(phenylsulfanylmethyl)indole-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]+	569.11043	224.1
[M+Na]+	591.09237	234.1
[M-H]-	567.09587	236.1
[M+NH4]+	586.13697	234.3
[M+K]+	607.06631	222.0
[M+H-H2O]+	551.10041	220.9
[M+HCOO]-	613.10135	238.1
[M+CH3COO]-	627.11700	249.7
[M+Na-2H]-	589.07782	222.1
[M]+	568.10260	252.2
[M]-	568.10370	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.11043

224.1

[M+Na]+

591.09237

234.1

[M-H]-

567.09587

236.1

[M+NH4]+

586.13697

234.3

[M+K]+

607.06631

222.0

[M+H-H2O]+

551.10041

220.9

[M+HCOO]-

613.10135

238.1

[M+CH3COO]-

627.11700

249.7

[M+Na-2H]-

589.07782

222.1

[M]+

568.10260

252.2

[M]-

568.10370

252.2

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

116736-24-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe