CID 70569

Pentifylline

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C13H20N4O2/c1-4-5-6-7-8-17-12(18)10-11(14-9-15(10)2)16(3)13(17)19/h9H,4-8H2,1-3H3
InChIKey
MRWQRJMESRRJJB-UHFFFAOYSA-N
Compound name
1-hexyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

26
References

2248
Patents

264.15863 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.165906 161.3
[M+Na]+ 287.147848 174.4
[M-H]- 263.151354 161.8
[M+NH4]+ 282.192453 176.7
[M+K]+ 303.121788 169.7
[M+H-H2O]+ 247.155890 152.9
[M+HCOO]- 309.156831 181.8
[M+CH3COO]- 323.172481 200.0
[M+Na-2H]- 285.133296 164.8
[M]+ 264.15808142 169.0
[M]- 264.15917858 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe