PubChemLite - 130045-74-8 (C25H31N5O5)

Structural Information

Molecular Formula

SMILES

CC1(COC2=CC=CC=C2O1)C(CN3CCN(CC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC)O

InChI

InChI=1S/C25H31N5O5/c1-25(15-34-18-6-4-5-7-19(18)35-25)22(31)14-29-8-10-30(11-9-29)24-27-17-13-21(33-3)20(32-2)12-16(17)23(26)28-24/h4-7,12-13,22,31H,8-11,14-15H2,1-3H3,(H2,26,27,28)

InChIKey

GKUGGJWKOIEOHN-UHFFFAOYSA-N

Compound name

2-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-1-(3-methyl-2H-1,4-benzodioxin-3-yl)ethanol

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]+	482.23978	221.0
[M+Na]+	504.22172	225.7
[M-H]-	480.22522	225.4
[M+NH4]+	499.26632	222.1
[M+K]+	520.19566	223.1
[M+H-H2O]+	464.22976	206.5
[M+HCOO]-	526.23070	225.9
[M+CH3COO]-	540.24635	225.4
[M+Na-2H]-	502.20717	222.2
[M]+	481.23195	220.1
[M]-	481.23305	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.23978

221.0

[M+Na]+

504.22172

225.7

[M-H]-

480.22522

225.4

[M+NH4]+

499.26632

222.1

[M+K]+

520.19566

223.1

[M+H-H2O]+

464.22976

206.5

[M+HCOO]-

526.23070

225.9

[M+CH3COO]-

540.24635

225.4

[M+Na-2H]-

502.20717

222.2

[M]+

481.23195

220.1

[M]-

481.23305

220.1

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

130045-74-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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