PubChemLite - Cp-866087 (C24H30N2O3S)

Structural Information

Molecular Formula

SMILES

CCC1([C@H]2[C@@H]1CN(C2)CC3(CC4=CC=CC=C4C3)O)C5=CC(=CC=C5)NS(=O)(=O)C

InChI

InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/t21-,22+,24?

InChIKey

ZBVPUFSKFGYNLC-RIKCKFAHSA-N

Compound name

N-[3-[(1R,5S)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl]methanesulfonamide

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]+	427.20500	195.2
[M+Na]+	449.18694	204.2
[M-H]-	425.19044	203.9
[M+NH4]+	444.23154	208.2
[M+K]+	465.16088	198.5
[M+H-H2O]+	409.19498	191.2
[M+HCOO]-	471.19592	206.8
[M+CH3COO]-	485.21157	204.3
[M+Na-2H]-	447.17239	197.4
[M]+	426.19717	201.2
[M]-	426.19827	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.20500

195.2

[M+Na]+

449.18694

204.2

[M-H]-

425.19044

203.9

[M+NH4]+

444.23154

208.2

[M+K]+

465.16088

198.5

[M+H-H2O]+

409.19498

191.2

[M+HCOO]-

471.19592

206.8

[M+CH3COO]-

485.21157

204.3

[M+Na-2H]-

447.17239

197.4

[M]+

426.19717

201.2

[M]-

426.19827

201.2

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

Cp-866087

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe