PubChemLite - 624724-47-6 (C30H33N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCCCCCCCCC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C30H33N3O3S2/c34-27(35)19-13-5-3-1-2-4-6-14-20-32-29(36)26(38-30(32)37)21-24-22-33(25-17-11-8-12-18-25)31-28(24)23-15-9-7-10-16-23/h7-12,15-18,21-22H,1-6,13-14,19-20H2,(H,34,35)/b26-21-

InChIKey

ZNQDEYCLFCJNAG-QLYXXIJNSA-N

Compound name

11-[(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic 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]+	548.20363	232.5
[M+Na]+	570.18557	237.9
[M-H]-	546.18907	239.5
[M+NH4]+	565.23017	237.3
[M+K]+	586.15951	228.1
[M+H-H2O]+	530.19361	223.7
[M+HCOO]-	592.19455	238.6
[M+CH3COO]-	606.21020	242.9
[M+Na-2H]-	568.17102	222.1
[M]+	547.19580	236.8
[M]-	547.19690	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.20363

232.5

[M+Na]+

570.18557

237.9

[M-H]-

546.18907

239.5

[M+NH4]+

565.23017

237.3

[M+K]+

586.15951

228.1

[M+H-H2O]+

530.19361

223.7

[M+HCOO]-

592.19455

238.6

[M+CH3COO]-

606.21020

242.9

[M+Na-2H]-

568.17102

222.1

[M]+

547.19580

236.8

[M]-

547.19690

236.8

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

624724-47-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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