PubChemLite - Ro 44-5912 (C27H39NO4S2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CC1(SCCCS1)C2=CC(=C(C=C2)OC)OC)CN(C)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C27H39NO4S2/c1-20(19-28(2)13-12-21-8-10-23(29-3)25(16-21)31-5)18-27(33-14-7-15-34-27)22-9-11-24(30-4)26(17-22)32-6/h8-11,16-17,20H,7,12-15,18-19H2,1-6H3/t20-/m0/s1

InChIKey

MVSRAALPTQIRFB-FQEVSTJZSA-N

Compound name

(2S)-3-[2-(3,4-dimethoxyphenyl)-1,3-dithian-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethylpropan-1-amine

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]+	506.23934	218.7
[M+Na]+	528.22128	220.0
[M-H]-	504.22478	226.5
[M+NH4]+	523.26588	227.7
[M+K]+	544.19522	216.2
[M+H-H2O]+	488.22932	208.9
[M+HCOO]-	550.23026	226.3
[M+CH3COO]-	564.24591	245.4
[M+Na-2H]-	526.20673	215.4
[M]+	505.23151	225.8
[M]-	505.23261	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.23934

218.7

[M+Na]+

528.22128

220.0

[M-H]-

504.22478

226.5

[M+NH4]+

523.26588

227.7

[M+K]+

544.19522

216.2

[M+H-H2O]+

488.22932

208.9

[M+HCOO]-

550.23026

226.3

[M+CH3COO]-

564.24591

245.4

[M+Na-2H]-

526.20673

215.4

[M]+

505.23151

225.8

[M]-

505.23261

225.8

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

Ro 44-5912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe