PubChemLite - Cs-003 (C34H38Cl2N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCO[C@](C2)(CCN3CCC4(CC3)C5=CC=CC=C5C[S@@]4=O)C6=CC(=C(C=C6)Cl)Cl

InChI

InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45-/m0/s1

InChIKey

RWSBBXFLRGQFQP-RKCQUONGSA-N

Compound name

[(2R)-2-(3,4-dichlorophenyl)-2-[2-[(2S)-2-oxospiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

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]+	673.19002	251.8
[M+Na]+	695.17196	257.2
[M-H]-	671.17546	263.0
[M+NH4]+	690.21656	255.8
[M+K]+	711.14590	253.4
[M+H-H2O]+	655.18000	240.6
[M+HCOO]-	717.18094	246.9
[M+CH3COO]-	731.19659	255.7
[M+Na-2H]-	693.15741	246.1
[M]+	672.18219	258.3
[M]-	672.18329	258.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.19002

251.8

[M+Na]+

695.17196

257.2

[M-H]-

671.17546

263.0

[M+NH4]+

690.21656

255.8

[M+K]+

711.14590

253.4

[M+H-H2O]+

655.18000

240.6

[M+HCOO]-

717.18094

246.9

[M+CH3COO]-

731.19659

255.7

[M+Na-2H]-

693.15741

246.1

[M]+

672.18219

258.3

[M]-

672.18329

258.3

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

Cs-003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe