PubChemLite - Dtxsid901373071 (C29H34BrN3O6S)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)NC(=O)C1=CC2=C(C=C1)C(=CN2C[C@]3(C[C@H]3C4=C(C=CC(=C4)OC)Br)C(=O)O)C5CCCCC5

InChI

InChI=1S/C29H34BrN3O6S/c1-32(2)40(37,38)31-27(34)19-9-11-21-23(18-7-5-4-6-8-18)16-33(26(21)13-19)17-29(28(35)36)15-24(29)22-14-20(39-3)10-12-25(22)30/h9-14,16,18,24H,4-8,15,17H2,1-3H3,(H,31,34)(H,35,36)/t24-,29-/m0/s1

InChIKey

XRXQZDYYBYWGSV-OUTSHDOLSA-N

Compound name

cis-(1R,2R)-2-(2-bromo-5-methoxyphenyl)-1-[[3-cyclohexyl-6-(dimethylsulfamoylcarbamoyl)indol-1-yl]methyl]cyclopropane-1-carboxylic acid

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]+	632.14248	221.9
[M+Na]+	654.12442	228.8
[M-H]-	630.12792	234.6
[M+NH4]+	649.16902	225.9
[M+K]+	670.09836	218.3
[M+H-H2O]+	614.13246	221.5
[M+HCOO]-	676.13340	231.3
[M+CH3COO]-	690.14905	259.1
[M+Na-2H]-	652.10987	222.8
[M]+	631.13465	246.2
[M]-	631.13575	246.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.14248

221.9

[M+Na]+

654.12442

228.8

[M-H]-

630.12792

234.6

[M+NH4]+

649.16902

225.9

[M+K]+

670.09836

218.3

[M+H-H2O]+

614.13246

221.5

[M+HCOO]-

676.13340

231.3

[M+CH3COO]-

690.14905

259.1

[M+Na-2H]-

652.10987

222.8

[M]+

631.13465

246.2

[M]-

631.13575

246.2

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

Dtxsid901373071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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