PubChemLite - Chembl195244 (C25H18N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)C(=O)NC2=C(C=C(C=C2)CC3=CC(=C(C=C3)NC(=O)C4=CC=CS4)C(=O)O)C(=O)O

InChI

InChI=1S/C25H18N2O6S2/c28-22(20-3-1-9-34-20)26-18-7-5-14(12-16(18)24(30)31)11-15-6-8-19(17(13-15)25(32)33)27-23(29)21-4-2-10-35-21/h1-10,12-13H,11H2,(H,26,28)(H,27,29)(H,30,31)(H,32,33)

InChIKey

UKZPJSZZUQYNIH-UHFFFAOYSA-N

Compound name

5-[[3-carboxy-4-(thiophene-2-carbonylamino)phenyl]methyl]-2-(thiophene-2-carbonylamino)benzoic 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]+	507.06792	218.5
[M+Na]+	529.04986	222.9
[M-H]-	505.05336	229.2
[M+NH4]+	524.09446	226.3
[M+K]+	545.02380	217.5
[M+H-H2O]+	489.05790	211.5
[M+HCOO]-	551.05884	231.2
[M+CH3COO]-	565.07449	236.0
[M+Na-2H]-	527.03531	214.4
[M]+	506.06009	222.8
[M]-	506.06119	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.06792

218.5

[M+Na]+

529.04986

222.9

[M-H]-

505.05336

229.2

[M+NH4]+

524.09446

226.3

[M+K]+

545.02380

217.5

[M+H-H2O]+

489.05790

211.5

[M+HCOO]-

551.05884

231.2

[M+CH3COO]-

565.07449

236.0

[M+Na-2H]-

527.03531

214.4

[M]+

506.06009

222.8

[M]-

506.06119

222.8

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

Chembl195244

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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