CID 512014

84499-67-2

Structural Information

Molecular Formula
C12H17N5O6
SMILES
C1=NC2C(N1COCCOC(=O)CCC(=O)O)N=C(NC2=O)N
InChI
InChI=1S/C12H17N5O6/c13-12-15-10-9(11(21)16-12)14-5-17(10)6-22-3-4-23-8(20)2-1-7(18)19/h5,9-10H,1-4,6H2,(H,18,19)(H3,13,15,16,21)
InChIKey
GFTOQVCQFJPLTE-UHFFFAOYSA-N
Compound name
4-[2-[(2-amino-6-oxo-4,5-dihydro-1H-purin-9-yl)methoxy]ethoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1179 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12518 171.0
[M+Na]+ 350.10712 176.6
[M-H]- 326.11062 167.0
[M+NH4]+ 345.15172 180.0
[M+K]+ 366.08106 174.3
[M+H-H2O]+ 310.11516 162.3
[M+HCOO]- 372.11610 184.1
[M+CH3COO]- 386.13175 204.8
[M+Na-2H]- 348.09257 171.2
[M]+ 327.11735 171.6
[M]- 327.11845 171.6
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

No patent data available for this compound.