CID 135511314

2-[[4-[(2-acetamido-6-oxo-1h-purin-9-yl)methyl]triazol-1-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C15H18N8O5
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2CC3=CN(N=N3)COCCOC(=O)C
InChI
InChI=1S/C15H18N8O5/c1-9(24)17-15-18-13-12(14(26)19-15)16-7-22(13)5-11-6-23(21-20-11)8-27-3-4-28-10(2)25/h6-7H,3-5,8H2,1-2H3,(H2,17,18,19,24,26)
InChIKey
BGZMRQSBFMEIDM-UHFFFAOYSA-N
Compound name
2-[[4-[(2-acetamido-6-oxo-1H-purin-9-yl)methyl]triazol-1-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.14 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14728 186.4
[M+Na]+ 413.12922 195.7
[M-H]- 389.13272 186.2
[M+NH4]+ 408.17382 191.9
[M+K]+ 429.10316 191.8
[M+H-H2O]+ 373.13726 175.8
[M+HCOO]- 435.13820 202.6
[M+CH3COO]- 449.15385 218.5
[M+Na-2H]- 411.11467 187.7
[M]+ 390.13945 193.3
[M]- 390.14055 193.3
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.