PubChemLite - Ssr-181507 (C24H27ClN2O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2C(=O)C3=CC=CC=C3)CNC[C@H]4COC5=C(O4)C=C(C=C5)Cl

InChI

InChI=1S/C24H27ClN2O3/c25-18-6-9-22-23(12-18)30-21(15-29-22)14-26-13-16-10-19-7-8-20(11-16)27(19)24(28)17-4-2-1-3-5-17/h1-6,9,12,16,19-21,26H,7-8,10-11,13-15H2/t16?,19-,20+,21-/m0/s1

InChIKey

VDQJQKSTXHXBME-DTHFOOOUSA-N

Compound name

[(1S,5R)-3-[[[(3S)-6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]-phenylmethanone

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]+	427.17830	202.2
[M+Na]+	449.16024	206.0
[M-H]-	425.16374	210.0
[M+NH4]+	444.20484	212.1
[M+K]+	465.13418	201.4
[M+H-H2O]+	409.16828	192.7
[M+HCOO]-	471.16922	208.6
[M+CH3COO]-	485.18487	209.3
[M+Na-2H]-	447.14569	202.0
[M]+	426.17047	201.4
[M]-	426.17157	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.17830

202.2

[M+Na]+

449.16024

206.0

[M-H]-

425.16374

210.0

[M+NH4]+

444.20484

212.1

[M+K]+

465.13418

201.4

[M+H-H2O]+

409.16828

192.7

[M+HCOO]-

471.16922

208.6

[M+CH3COO]-

485.18487

209.3

[M+Na-2H]-

447.14569

202.0

[M]+

426.17047

201.4

[M]-

426.17157

201.4

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

Ssr-181507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe