CID 168439549

(r)-n-(1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)formamide

Structural Information

Molecular Formula
C26H28N8O3
SMILES
CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC=O)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
InChI
InChI=1S/C26H28N8O3/c1-4-5-13-33-22-23(30-25(33)32-12-8-9-18(14-32)27-16-35)31(3)26(37)34(24(22)36)15-21-28-17(2)19-10-6-7-11-20(19)29-21/h6-7,10-11,16,18H,8-9,12-15H2,1-3H3,(H,27,35)/t18-/m1/s1
InChIKey
IILRNOWSUPYXIV-GOSISDBHSA-N
Compound name
N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.22842 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23570 221.4
[M+Na]+ 523.21764 231.7
[M-H]- 499.22114 219.4
[M+NH4]+ 518.26224 220.3
[M+K]+ 539.19158 219.8
[M+H-H2O]+ 483.22568 200.6
[M+HCOO]- 545.22662 225.8
[M+CH3COO]- 559.24227 224.0
[M+Na-2H]- 521.20309 217.9
[M]+ 500.22787 217.1
[M]- 500.22897 217.1
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.