PubChemLite - P97-in-1 (C24H24N6O)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=CC=C2N1C3=NC4=C(CCCN4)C(=N3)NCC5=CC=CC=C5)C(=O)N

InChI

InChI=1S/C24H24N6O/c1-15-13-19-17(21(25)31)9-5-11-20(19)30(15)24-28-22-18(10-6-12-26-22)23(29-24)27-14-16-7-3-2-4-8-16/h2-5,7-9,11,13H,6,10,12,14H2,1H3,(H2,25,31)(H2,26,27,28,29)

InChIKey

XDHFSLWWYBVSLN-UHFFFAOYSA-N

Compound name

1-[4-(benzylamino)-5,6,7,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]-2-methylindole-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]+	413.20845	198.4
[M+Na]+	435.19039	205.4
[M-H]-	411.19389	203.3
[M+NH4]+	430.23499	205.2
[M+K]+	451.16433	196.4
[M+H-H2O]+	395.19843	186.3
[M+HCOO]-	457.19937	213.1
[M+CH3COO]-	471.21502	205.4
[M+Na-2H]-	433.17584	201.4
[M]+	412.20062	195.4
[M]-	412.20172	195.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.20845

198.4

[M+Na]+

435.19039

205.4

[M-H]-

411.19389

203.3

[M+NH4]+

430.23499

205.2

[M+K]+

451.16433

196.4

[M+H-H2O]+

395.19843

186.3

[M+HCOO]-

457.19937

213.1

[M+CH3COO]-

471.21502

205.4

[M+Na-2H]-

433.17584

201.4

[M]+

412.20062

195.4

[M]-

412.20172

195.4

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

P97-in-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe