PubChemLite - Chembl377504 (C21H15N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2COC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C21H15N3O6S/c25-16-15(20(27)28)23-18(24-19(16)26)17-14(8-9-31-17)22-21(29)30-10-12-6-3-5-11-4-1-2-7-13(11)12/h1-9,25H,10H2,(H,22,29)(H,27,28)(H,23,24,26)

InChIKey

NTOYGPPDORIXJW-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-(naphthalen-1-ylmethoxycarbonylamino)thiophen-2-yl]-6-oxo-1H-pyrimidine-4-carboxylic 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]+	438.07543	197.1
[M+Na]+	460.05737	205.2
[M-H]-	436.06087	202.8
[M+NH4]+	455.10197	204.4
[M+K]+	476.03131	199.2
[M+H-H2O]+	420.06541	188.6
[M+HCOO]-	482.06635	210.9
[M+CH3COO]-	496.08200	205.4
[M+Na-2H]-	458.04282	198.2
[M]+	437.06760	201.4
[M]-	437.06870	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.07543

197.1

[M+Na]+

460.05737

205.2

[M-H]-

436.06087

202.8

[M+NH4]+

455.10197

204.4

[M+K]+

476.03131

199.2

[M+H-H2O]+

420.06541

188.6

[M+HCOO]-

482.06635

210.9

[M+CH3COO]-

496.08200

205.4

[M+Na-2H]-

458.04282

198.2

[M]+

437.06760

201.4

[M]-

437.06870

201.4

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

Chembl377504

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe