CID 24844085

4-pyrrolidinomethyl-2-(7'-theophyllinyl)-dioxolane

Structural Information

Molecular Formula
C18H25N7O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC3=NOC(=N3)CCN4CCOCC4
InChI
InChI=1S/C18H25N7O4/c1-22-16-15(17(26)23(2)18(22)27)25(12-19-16)6-3-4-13-20-14(29-21-13)5-7-24-8-10-28-11-9-24/h12H,3-11H2,1-2H3
InChIKey
HTWFUXJDUMMKFH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-[5-(2-morpholin-4-ylethyl)-1,2,4-oxadiazol-3-yl]propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

403.1968 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.20408 199.0
[M+Na]+ 426.18602 209.6
[M-H]- 402.18952 203.0
[M+NH4]+ 421.23062 202.3
[M+K]+ 442.15996 205.4
[M+H-H2O]+ 386.19406 187.3
[M+HCOO]- 448.19500 210.9
[M+CH3COO]- 462.21065 207.2
[M+Na-2H]- 424.17147 196.3
[M]+ 403.19625 205.0
[M]- 403.19735 205.0
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