CID 135702809

135445-96-4

Structural Information

Molecular Formula
C20H22N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4)NC(=N2)C5CCCC5
InChI
InChI=1S/C20H22N6O/c1-2-12-25-18-15(21-16(22-18)13-8-6-7-9-13)19-24-23-17(26(19)20(25)27)14-10-4-3-5-11-14/h3-5,10-11,13H,2,6-9,12H2,1H3,(H,21,22)
InChIKey
CQHOISONWRMFEI-UHFFFAOYSA-N
Compound name
8-cyclopentyl-3-phenyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

362.18552 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.19280 186.3
[M+Na]+ 385.17474 197.6
[M-H]- 361.17824 191.3
[M+NH4]+ 380.21934 197.6
[M+K]+ 401.14868 189.9
[M+H-H2O]+ 345.18278 175.6
[M+HCOO]- 407.18372 202.5
[M+CH3COO]- 421.19937 195.9
[M+Na-2H]- 383.16019 184.6
[M]+ 362.18497 188.9
[M]- 362.18607 188.9
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

patents stripe