PubChemLite - 104964-61-6 (C21H24N8O3)

Structural Information

Molecular Formula

SMILES

CN1CC2=NC(=NC=C2C1=O)N3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

InChI

InChI=1S/C21H24N8O3/c1-27-11-15-13(19(27)30)10-23-20(25-15)28-4-6-29(7-5-28)21-24-14-9-17(32-3)16(31-2)8-12(14)18(22)26-21/h8-10H,4-7,11H2,1-3H3,(H2,22,24,26)

InChIKey

CLJBUIJWNFXANI-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6-methyl-7H-pyrrolo[3,4-d]pyrimidin-5-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]+	437.20442	212.9
[M+Na]+	459.18636	221.8
[M-H]-	435.18986	215.4
[M+NH4]+	454.23096	215.8
[M+K]+	475.16030	214.2
[M+H-H2O]+	419.19440	199.2
[M+HCOO]-	481.19534	221.4
[M+CH3COO]-	495.21099	218.5
[M+Na-2H]-	457.17181	211.6
[M]+	436.19659	212.5
[M]-	436.19769	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20442

212.9

[M+Na]+

459.18636

221.8

[M-H]-

435.18986

215.4

[M+NH4]+

454.23096

215.8

[M+K]+

475.16030

214.2

[M+H-H2O]+

419.19440

199.2

[M+HCOO]-

481.19534

221.4

[M+CH3COO]-

495.21099

218.5

[M+Na-2H]-

457.17181

211.6

[M]+

436.19659

212.5

[M]-

436.19769

212.5

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

104964-61-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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