PubChemLite - Cd 1790 (C25H27N7O3)

Structural Information

Molecular Formula

SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)O)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

InChI

InChI=1S/C25H27N7O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(33)14-30)29(3)25(35)32(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,17,33H,8-9,12-15H2,1-3H3

InChIKey

QAHWUJQHJPWQGS-UHFFFAOYSA-N

Compound name

7-but-2-ynyl-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

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]+	474.22481	215.6
[M+Na]+	496.20675	226.8
[M-H]-	472.21025	212.8
[M+NH4]+	491.25135	215.4
[M+K]+	512.18069	214.7
[M+H-H2O]+	456.21479	195.4
[M+HCOO]-	518.21573	218.1
[M+CH3COO]-	532.23138	218.6
[M+Na-2H]-	494.19220	211.4
[M]+	473.21698	210.8
[M]-	473.21808	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.22481

215.6

[M+Na]+

496.20675

226.8

[M-H]-

472.21025

212.8

[M+NH4]+

491.25135

215.4

[M+K]+

512.18069

214.7

[M+H-H2O]+

456.21479

195.4

[M+HCOO]-

518.21573

218.1

[M+CH3COO]-

532.23138

218.6

[M+Na-2H]-

494.19220

211.4

[M]+

473.21698

210.8

[M]-

473.21808

210.8

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

Cd 1790

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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