PubChemLite - On123300 (C24H27N7O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C4C=C(C(=O)N(C4=N3)C5CCCC5)C#N

InChI

InChI=1S/C24H27N7O/c1-29-10-12-30(13-11-29)20-8-6-19(7-9-20)27-24-26-16-18-14-17(15-25)23(32)31(22(18)28-24)21-4-2-3-5-21/h6-9,14,16,21H,2-5,10-13H2,1H3,(H,26,27,28)

InChIKey

VADOZMZXXRBXNY-UHFFFAOYSA-N

Compound name

8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

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]+	430.23500	201.4
[M+Na]+	452.21694	208.5
[M-H]-	428.22044	203.6
[M+NH4]+	447.26154	204.2
[M+K]+	468.19088	197.3
[M+H-H2O]+	412.22498	180.4
[M+HCOO]-	474.22592	208.9
[M+CH3COO]-	488.24157	205.3
[M+Na-2H]-	450.20239	199.3
[M]+	429.22717	190.2
[M]-	429.22827	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.23500

201.4

[M+Na]+

452.21694

208.5

[M-H]-

428.22044

203.6

[M+NH4]+

447.26154

204.2

[M+K]+

468.19088

197.3

[M+H-H2O]+

412.22498

180.4

[M+HCOO]-

474.22592

208.9

[M+CH3COO]-

488.24157

205.3

[M+Na-2H]-

450.20239

199.3

[M]+

429.22717

190.2

[M]-

429.22827

190.2

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

On123300

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe