Chembl1082330 (C25H24Cl3N3O2)

Structural Information

Molecular Formula

SMILES

CC1(CC(C2=C(N1C)N=C(C(=C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl)C(=O)NCO)C

InChI

InChI=1S/C25H24Cl3N3O2/c1-25(2)12-20(24(33)29-13-32)19-11-18(14-4-6-15(26)7-5-14)22(30-23(19)31(25)3)17-9-8-16(27)10-21(17)28/h4-11,20,32H,12-13H2,1-3H3,(H,29,33)

InChIKey

URTQOVWDFKPXTI-UHFFFAOYSA-N

Compound name

6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-N-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydro-1,8-naphthyridine-4-carboxamide

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]+	504.100676	213.7
[M+Na]+	526.082618	223.5
[M-H]-	502.086124	218.4
[M+NH4]+	521.127223	222.0
[M+K]+	542.056558	215.2
[M+H-H2O]+	486.090660	204.3
[M+HCOO]-	548.091601	214.0
[M+CH3COO]-	562.107251	220.3
[M+Na-2H]-	524.068066	212.0
[M]+	503.09285142	217.6
[M]-	503.09394858	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.100676

213.7

[M+Na]+

526.082618

223.5

[M-H]-

502.086124

218.4

[M+NH4]+

521.127223

222.0

[M+K]+

542.056558

215.2

[M+H-H2O]+

486.090660

204.3

[M+HCOO]-

548.091601

214.0

[M+CH3COO]-

562.107251

220.3

[M+Na-2H]-

524.068066

212.0

[M]+

503.09285142

217.6

[M]-

503.09394858

217.6

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

Chembl1082330

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe