PubChemLite - Chembl203729 (C19H14N4O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CC(=O)NC3=C(SC=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C19H14N4O5S/c24-13(7-9-8-20-11-4-2-1-3-10(9)11)21-12-5-6-29-16(12)17-22-14(19(27)28)15(25)18(26)23-17/h1-6,8,20,25H,7H2,(H,21,24)(H,27,28)(H,22,23,26)

InChIKey

YIEUMZYLFQYCPH-UHFFFAOYSA-N

Compound name

5-hydroxy-2-[3-[[2-(1H-indol-3-yl)acetyl]amino]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]+	411.07576	190.3
[M+Na]+	433.05770	199.2
[M-H]-	409.06120	194.7
[M+NH4]+	428.10230	199.0
[M+K]+	449.03164	192.5
[M+H-H2O]+	393.06574	183.5
[M+HCOO]-	455.06668	203.0
[M+CH3COO]-	469.08233	198.9
[M+Na-2H]-	431.04315	189.0
[M]+	410.06793	192.7
[M]-	410.06903	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.07576

190.3

[M+Na]+

433.05770

199.2

[M-H]-

409.06120

194.7

[M+NH4]+

428.10230

199.0

[M+K]+

449.03164

192.5

[M+H-H2O]+

393.06574

183.5

[M+HCOO]-

455.06668

203.0

[M+CH3COO]-

469.08233

198.9

[M+Na-2H]-

431.04315

189.0

[M]+

410.06793

192.7

[M]-

410.06903

192.7

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

Chembl203729

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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