PubChemLite - 104964-59-2 (C22H26N8O3)

Structural Information

Molecular Formula

SMILES

CCN1CC2=NC(=NC=C2C1=O)N3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

InChI

InChI=1S/C22H26N8O3/c1-4-28-12-16-14(20(28)31)11-24-21(26-16)29-5-7-30(8-6-29)22-25-15-10-18(33-3)17(32-2)9-13(15)19(23)27-22/h9-11H,4-8,12H2,1-3H3,(H2,23,25,27)

InChIKey

RFIZBNTYQSUTIU-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6-ethyl-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]+	451.22008	216.7
[M+Na]+	473.20202	225.2
[M-H]-	449.20552	219.1
[M+NH4]+	468.24662	219.0
[M+K]+	489.17596	217.4
[M+H-H2O]+	433.21006	202.9
[M+HCOO]-	495.21100	224.9
[M+CH3COO]-	509.22665	221.9
[M+Na-2H]-	471.18747	215.0
[M]+	450.21225	216.7
[M]-	450.21335	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.22008

216.7

[M+Na]+

473.20202

225.2

[M-H]-

449.20552

219.1

[M+NH4]+

468.24662

219.0

[M+K]+

489.17596

217.4

[M+H-H2O]+

433.21006

202.9

[M+HCOO]-

495.21100

224.9

[M+CH3COO]-

509.22665

221.9

[M+Na-2H]-

471.18747

215.0

[M]+

450.21225

216.7

[M]-

450.21335

216.7

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

104964-59-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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