CID 3077673

1h-purine-2,6-dione, 3,7-dihydro-8-(bis(2-(acetyloxy)ethyl)amino)-1,3,7-trimethyl-

Structural Information

Molecular Formula
C16H23N5O6
SMILES
CC(=O)OCCN(CCOC(=O)C)C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C16H23N5O6/c1-10(22)26-8-6-21(7-9-27-11(2)23)15-17-13-12(18(15)3)14(24)20(5)16(25)19(13)4/h6-9H2,1-5H3
InChIKey
ZAFKCZSGQZIQED-UHFFFAOYSA-N
Compound name
2-[2-acetyloxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16483 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.17211 184.8
[M+Na]+ 404.15405 195.6
[M-H]- 380.15755 187.2
[M+NH4]+ 399.19865 195.2
[M+K]+ 420.12799 194.3
[M+H-H2O]+ 364.16209 176.0
[M+HCOO]- 426.16303 205.0
[M+CH3COO]- 440.17868 226.1
[M+Na-2H]- 402.13950 184.9
[M]+ 381.16428 197.2
[M]- 381.16538 197.2
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.