PubChemLite - 116736-23-3 (C28H29BrN2O3S)

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)C)CSC4=CC=CC=C4

InChI

InChI=1S/C28H29BrN2O3S/c1-5-34-28(33)26-24(17-35-20-9-7-6-8-10-20)31(19-13-11-18(2)12-14-19)23-15-22(29)27(32)21(25(23)26)16-30(3)4/h6-15,32H,5,16-17H2,1-4H3

InChIKey

IEQRCJAXGHZSJC-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-(4-methylphenyl)-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]+	553.11548	221.7
[M+Na]+	575.09742	232.2
[M-H]-	551.10092	233.8
[M+NH4]+	570.14202	232.8
[M+K]+	591.07136	219.3
[M+H-H2O]+	535.10546	218.7
[M+HCOO]-	597.10640	235.6
[M+CH3COO]-	611.12205	247.7
[M+Na-2H]-	573.08287	219.4
[M]+	552.10765	248.6
[M]-	552.10875	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11548

221.7

[M+Na]+

575.09742

232.2

[M-H]-

551.10092

233.8

[M+NH4]+

570.14202

232.8

[M+K]+

591.07136

219.3

[M+H-H2O]+

535.10546

218.7

[M+HCOO]-

597.10640

235.6

[M+CH3COO]-

611.12205

247.7

[M+Na-2H]-

573.08287

219.4

[M]+

552.10765

248.6

[M]-

552.10875

248.6

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

116736-23-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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