PubChemLite - Schembl13647186 (C24H17N3O7S)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=C(C(=O)NC(=N1)C2=C(C=CS2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O)O

InChI

InChI=1S/C24H17N3O7S/c1-34-24(33)17-18(28)22(30)27-20(26-17)19-16(10-11-35-19)25-21(29)14-8-4-2-6-12(14)13-7-3-5-9-15(13)23(31)32/h2-11,28H,1H3,(H,25,29)(H,31,32)(H,26,27,30)

InChIKey

GUSMWHLJRTYGOR-UHFFFAOYSA-N

Compound name

2-[2-[[2-(5-hydroxy-4-methoxycarbonyl-6-oxo-1H-pyrimidin-2-yl)thiophen-3-yl]carbamoyl]phenyl]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]+	492.08602	211.0
[M+Na]+	514.06796	216.8
[M-H]-	490.07146	218.8
[M+NH4]+	509.11256	214.4
[M+K]+	530.04190	211.6
[M+H-H2O]+	474.07600	201.5
[M+HCOO]-	536.07694	223.2
[M+CH3COO]-	550.09259	232.7
[M+Na-2H]-	512.05341	207.7
[M]+	491.07819	213.8
[M]-	491.07929	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.08602

211.0

[M+Na]+

514.06796

216.8

[M-H]-

490.07146

218.8

[M+NH4]+

509.11256

214.4

[M+K]+

530.04190

211.6

[M+H-H2O]+

474.07600

201.5

[M+HCOO]-

536.07694

223.2

[M+CH3COO]-

550.09259

232.7

[M+Na-2H]-

512.05341

207.7

[M]+

491.07819

213.8

[M]-

491.07929

213.8

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

Schembl13647186

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe