CID 91971625

Cd 1790

Structural Information

Molecular Formula
C25H27N7O3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.21753 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.22481 220.9
[M+Na]+ 496.20675 236.2
[M+NH4]+ 491.25135 221.2
[M+K]+ 512.18069 227.3
[M-H]- 472.21025 215.0
[M+Na-2H]- 494.19220 221.3
[M]+ 473.21698 220.6
[M]- 473.21808 220.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.