CID 453765

138787-11-8

Structural Information

Molecular Formula
C17H19N5O5
SMILES
CN1C(=O)C2=C(C(=NN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)CC4=CC=CC=C4)N=N1
InChI
InChI=1S/C17H19N5O5/c1-21-16(26)13-12(18-20-21)10(7-9-5-3-2-4-6-9)19-22(13)17-15(25)14(24)11(8-23)27-17/h2-6,11,14-15,17,23-25H,7-8H2,1H3/t11-,14-,15-,17-/m1/s1
InChIKey
XLXXZPHDNZLJBW-BNGXUDDSSA-N
Compound name
7-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methylpyrazolo[4,3-d]triazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1386 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14588 186.8
[M+Na]+ 396.12782 197.6
[M-H]- 372.13132 190.3
[M+NH4]+ 391.17242 193.8
[M+K]+ 412.10176 192.7
[M+H-H2O]+ 356.13586 177.6
[M+HCOO]- 418.13680 200.0
[M+CH3COO]- 432.15245 196.0
[M+Na-2H]- 394.11327 185.4
[M]+ 373.13805 190.2
[M]- 373.13915 190.2
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.