CID 137219803

133186-23-9

Structural Information

Molecular Formula
C17H17N5O5
SMILES
CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H17N5O5/c1-11(23)19-17-20-14-13(15(24)21-17)18-9-22(14)10-26-7-8-27-16(25)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H2,19,20,21,23,24)
InChIKey
DSOFZBWWLLRALZ-UHFFFAOYSA-N
Compound name
2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.12296 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13024 182.6
[M+Na]+ 394.11218 190.7
[M-H]- 370.11568 184.7
[M+NH4]+ 389.15678 190.7
[M+K]+ 410.08612 186.4
[M+H-H2O]+ 354.12022 172.0
[M+HCOO]- 416.12116 201.4
[M+CH3COO]- 430.13681 214.3
[M+Na-2H]- 392.09763 186.7
[M]+ 371.12241 187.7
[M]- 371.12351 187.7
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.