PubChemLite - 102839-00-9 (C24H28N8O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC)N)OC

InChI

InChI=1S/C24H28N8O4/c1-33-17-9-13-15(11-19(17)35-3)27-23(29-21(13)25)31-5-7-32(8-6-31)24-28-16-12-20(36-4)18(34-2)10-14(16)22(26)30-24/h9-12H,5-8H2,1-4H3,(H2,25,27,29)(H2,26,28,30)

InChIKey

XJWKWPCORQUMQI-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-6,7-dimethoxyquinazolin-4-amine

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]+	493.23064	227.2
[M+Na]+	515.21258	236.1
[M-H]-	491.21608	230.7
[M+NH4]+	510.25718	227.0
[M+K]+	531.18652	229.0
[M+H-H2O]+	475.22062	212.4
[M+HCOO]-	537.22156	238.0
[M+CH3COO]-	551.23721	232.2
[M+Na-2H]-	513.19803	229.6
[M]+	492.22281	229.9
[M]-	492.22391	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23064

227.2

[M+Na]+

515.21258

236.1

[M-H]-

491.21608

230.7

[M+NH4]+

510.25718

227.0

[M+K]+

531.18652

229.0

[M+H-H2O]+

475.22062

212.4

[M+HCOO]-

537.22156

238.0

[M+CH3COO]-

551.23721

232.2

[M+Na-2H]-

513.19803

229.6

[M]+

492.22281

229.9

[M]-

492.22391

229.9

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

102839-00-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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