Schembl13646986 (C25H20N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=O)NC3=CC=CC(=C3)C4=NC(=C(C(=O)N4)O)C(=O)O

InChI

InChI=1S/C25H20N4O5/c30-21-20(24(32)33)27-22(29-23(21)31)17-12-7-13-18(14-17)26-25(34)28-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19,30H,(H,32,33)(H2,26,28,34)(H,27,29,31)

InChIKey

KMUQNRXIUOJYLW-UHFFFAOYSA-N

Compound name

2-[3-(benzhydrylcarbamoylamino)phenyl]-5-hydroxy-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]+	457.150646	204.7
[M+Na]+	479.132588	208.1
[M-H]-	455.136094	211.1
[M+NH4]+	474.177193	206.2
[M+K]+	495.106528	202.2
[M+H-H2O]+	439.140630	192.6
[M+HCOO]-	501.141571	220.8
[M+CH3COO]-	515.157221	231.4
[M+Na-2H]-	477.118036	206.6
[M]+	456.14282142	200.9
[M]-	456.14391858	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.150646

204.7

[M+Na]+

479.132588

208.1

[M-H]-

455.136094

211.1

[M+NH4]+

474.177193

206.2

[M+K]+

495.106528

202.2

[M+H-H2O]+

439.140630

192.6

[M+HCOO]-

501.141571

220.8

[M+CH3COO]-

515.157221

231.4

[M+Na-2H]-

477.118036

206.6

[M]+

456.14282142

200.9

[M]-

456.14391858

200.9

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

Schembl13646986

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe