PubChemLite - Chembl360293 (C32H30N2O7S2)

Structural Information

Molecular Formula

SMILES

C1COCCN1C(=O)C(C2=CC=CC=C2)OC3=C(C=CC(=C3)/C=C\4/C(=O)N(C(=S)S4)CC(=O)O)OCCC5=CC=CC=C5

InChI

InChI=1S/C32H30N2O7S2/c35-28(36)21-34-30(37)27(43-32(34)42)20-23-11-12-25(40-16-13-22-7-3-1-4-8-22)26(19-23)41-29(24-9-5-2-6-10-24)31(38)33-14-17-39-18-15-33/h1-12,19-20,29H,13-18,21H2,(H,35,36)/b27-20-

InChIKey

KDQDNPFAWFGNNZ-OOAXWGSJSA-N

Compound name

2-[(5Z)-5-[[3-(2-morpholin-4-yl-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]+	619.15668	241.2
[M+Na]+	641.13862	241.8
[M-H]-	617.14212	251.1
[M+NH4]+	636.18322	239.2
[M+K]+	657.11256	236.7
[M+H-H2O]+	601.14666	231.6
[M+HCOO]-	663.14760	242.3
[M+CH3COO]-	677.16325	253.5
[M+Na-2H]-	639.12407	233.7
[M]+	618.14885	241.8
[M]-	618.14995	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.15668

241.2

[M+Na]+

641.13862

241.8

[M-H]-

617.14212

251.1

[M+NH4]+

636.18322

239.2

[M+K]+

657.11256

236.7

[M+H-H2O]+

601.14666

231.6

[M+HCOO]-

663.14760

242.3

[M+CH3COO]-

677.16325

253.5

[M+Na-2H]-

639.12407

233.7

[M]+

618.14885

241.8

[M]-

618.14995

241.8

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

Chembl360293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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