Chembl337067 (C23H21N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(CC(=O)N(C2=NC(=N1)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)O

InChI

InChI=1S/C23H21N7O2/c1-13-21-19(31)11-20(32)30(23(21)25-14(2)24-13)12-15-7-9-16(10-8-15)17-5-3-4-6-18(17)22-26-28-29-27-22/h3-10,19,31H,11-12H2,1-2H3,(H,26,27,28,29)

InChIKey

WNDWLZHSOQLSBP-UHFFFAOYSA-N

Compound name

5-hydroxy-2,4-dimethyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one

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]+	428.182936	210.4
[M+Na]+	450.164878	219.9
[M-H]-	426.168384	213.4
[M+NH4]+	445.209483	211.6
[M+K]+	466.138818	209.3
[M+H-H2O]+	410.172920	196.4
[M+HCOO]-	472.173861	219.1
[M+CH3COO]-	486.189511	216.0
[M+Na-2H]-	448.150326	209.5
[M]+	427.17511142	208.3
[M]-	427.17620858	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.182936

210.4

[M+Na]+

450.164878

219.9

[M-H]-

426.168384

213.4

[M+NH4]+

445.209483

211.6

[M+K]+

466.138818

209.3

[M+H-H2O]+

410.172920

196.4

[M+HCOO]-

472.173861

219.1

[M+CH3COO]-

486.189511

216.0

[M+Na-2H]-

448.150326

209.5

[M]+

427.17511142

208.3

[M]-

427.17620858

208.3

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

Chembl337067

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe