PubChemLite - Chembl182291 (C34H36N2O6S2)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(C1=CC=CC=C1)OC2=C(C=CC(=C2)/C=C\3/C(=O)N(C(=S)S3)CC(=O)O)OCCC4=CC=CC=C4

InChI

InChI=1S/C34H36N2O6S2/c1-3-18-35(19-4-2)33(40)31(26-13-9-6-10-14-26)42-28-21-25(22-29-32(39)36(23-30(37)38)34(43)44-29)15-16-27(28)41-20-17-24-11-7-5-8-12-24/h5-16,21-22,31H,3-4,17-20,23H2,1-2H3,(H,37,38)/b29-22-

InChIKey

LSWSVRPZMWEOIY-IADYIPOJSA-N

Compound name

2-[(5Z)-5-[[3-[2-(dipropylamino)-2-oxo-1-phenylethoxy]-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic 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]+	633.20878	251.3
[M+Na]+	655.19072	251.4
[M-H]-	631.19422	260.1
[M+NH4]+	650.23532	252.1
[M+K]+	671.16466	245.1
[M+H-H2O]+	615.19876	241.1
[M+HCOO]-	677.19970	257.0
[M+CH3COO]-	691.21535	263.8
[M+Na-2H]-	653.17617	242.7
[M]+	632.20095	257.2
[M]-	632.20205	257.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.20878

251.3

[M+Na]+

655.19072

251.4

[M-H]-

631.19422

260.1

[M+NH4]+

650.23532

252.1

[M+K]+

671.16466

245.1

[M+H-H2O]+

615.19876

241.1

[M+HCOO]-

677.19970

257.0

[M+CH3COO]-

691.21535

263.8

[M+Na-2H]-

653.17617

242.7

[M]+

632.20095

257.2

[M]-

632.20205

257.2

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

Chembl182291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe