CID 3061951

2-acetoxymethyl-4-(7'-theophyllinylmethyl)dioxolane

Structural Information

Molecular Formula
C14H18N4O6
SMILES
CC(=O)OCC1OCC(O1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C14H18N4O6/c1-8(19)22-6-10-23-5-9(24-10)4-18-7-15-12-11(18)13(20)17(3)14(21)16(12)2/h7,9-10H,4-6H2,1-3H3
InChIKey
HJHXEERFDKPWSL-UHFFFAOYSA-N
Compound name
[4-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-1,3-dioxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.12262 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.12990 174.3
[M+Na]+ 361.11184 186.2
[M-H]- 337.11534 179.9
[M+NH4]+ 356.15644 185.0
[M+K]+ 377.08578 185.6
[M+H-H2O]+ 321.11988 166.7
[M+HCOO]- 383.12082 191.8
[M+CH3COO]- 397.13647 209.9
[M+Na-2H]- 359.09729 174.2
[M]+ 338.12207 183.6
[M]- 338.12317 183.6
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

patents stripe