PubChemLite - 104964-73-0 (C23H28N8O3)

Structural Information

Molecular Formula

SMILES

CC(C)N1C(=O)CC2=CN=C(N=C21)N3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

InChI

InChI=1S/C23H28N8O3/c1-13(2)31-19(32)9-14-12-25-22(28-21(14)31)29-5-7-30(8-6-29)23-26-16-11-18(34-4)17(33-3)10-15(16)20(24)27-23/h10-13H,5-9H2,1-4H3,(H2,24,26,27)

InChIKey

WSNBDSAQOPDALR-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-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]+	465.23570	219.9
[M+Na]+	487.21764	227.6
[M-H]-	463.22114	222.3
[M+NH4]+	482.26224	221.6
[M+K]+	503.19158	220.3
[M+H-H2O]+	447.22568	206.3
[M+HCOO]-	509.22662	226.9
[M+CH3COO]-	523.24227	224.7
[M+Na-2H]-	485.20309	217.0
[M]+	464.22787	219.7
[M]-	464.22897	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.23570

219.9

[M+Na]+

487.21764

227.6

[M-H]-

463.22114

222.3

[M+NH4]+

482.26224

221.6

[M+K]+

503.19158

220.3

[M+H-H2O]+

447.22568

206.3

[M+HCOO]-

509.22662

226.9

[M+CH3COO]-

523.24227

224.7

[M+Na-2H]-

485.20309

217.0

[M]+

464.22787

219.7

[M]-

464.22897

219.7

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

104964-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe