PubChemLite - Chembl424794 (C30H29NO5S2)

Structural Information

Molecular Formula

SMILES

CC(C)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/C30H29NO5S2/c1-20(2)28(23-11-7-4-8-12-23)36-25-17-22(18-26-29(34)31(19-27(32)33)30(37)38-26)13-14-24(25)35-16-15-21-9-5-3-6-10-21/h3-14,17-18,20,28H,15-16,19H2,1-2H3,(H,32,33)/b26-18-

InChIKey

UQNQMRMJOGJGSP-ITYLOYPMSA-N

Compound name

2-[(5Z)-5-[[3-(2-methyl-1-phenylpropoxy)-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]+	548.15602	230.5
[M+Na]+	570.13796	233.8
[M-H]-	546.14146	239.1
[M+NH4]+	565.18256	235.0
[M+K]+	586.11190	226.4
[M+H-H2O]+	530.14600	221.6
[M+HCOO]-	592.14694	236.0
[M+CH3COO]-	606.16259	244.1
[M+Na-2H]-	568.12341	222.3
[M]+	547.14819	234.3
[M]-	547.14929	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.15602

230.5

[M+Na]+

570.13796

233.8

[M-H]-

546.14146

239.1

[M+NH4]+

565.18256

235.0

[M+K]+

586.11190

226.4

[M+H-H2O]+

530.14600

221.6

[M+HCOO]-

592.14694

236.0

[M+CH3COO]-

606.16259

244.1

[M+Na-2H]-

568.12341

222.3

[M]+

547.14819

234.3

[M]-

547.14929

234.3

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

Chembl424794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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