CID 135515409

194159-18-7

Structural Information

Molecular Formula
C12H17N5O5
SMILES
CCC(=O)OCC(CO)OCN1C=NC2=C1N=C(NC2=O)N
InChI
InChI=1S/C12H17N5O5/c1-2-8(19)21-4-7(3-18)22-6-17-5-14-9-10(17)15-12(13)16-11(9)20/h5,7,18H,2-4,6H2,1H3,(H3,13,15,16,20)
InChIKey
WWWAJZGPKYMTAM-UHFFFAOYSA-N
Compound name
[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-3-hydroxypropyl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

311.12296 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13024 167.8
[M+Na]+ 334.11218 176.3
[M-H]- 310.11568 165.0
[M+NH4]+ 329.15678 178.1
[M+K]+ 350.08612 173.2
[M+H-H2O]+ 294.12022 159.1
[M+HCOO]- 356.12116 184.8
[M+CH3COO]- 370.13681 202.1
[M+Na-2H]- 332.09763 170.5
[M]+ 311.12241 171.8
[M]- 311.12351 171.8
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