CID 16727486

Nsc656346

Structural Information

Molecular Formula
C18H19N5O5
SMILES
C1=CC=C(C=C1)C2=NN(C(=N2)C3=NC=CN=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C18H19N5O5/c24-9-12-13(25)14(26)15(27)18(28-12)23-17(11-8-19-6-7-20-11)21-16(22-23)10-4-2-1-3-5-10/h1-8,12-15,18,24-27H,9H2/t12-,13-,14+,15-,18-/m1/s1
InChIKey
XYYXEBVIDYBXFI-VPKNTQAGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-phenyl-5-pyrazin-2-yl-1,2,4-triazol-1-yl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1386 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.14588 191.2
[M+Na]+ 408.12782 198.3
[M-H]- 384.13132 194.0
[M+NH4]+ 403.17242 193.1
[M+K]+ 424.10176 192.7
[M+H-H2O]+ 368.13586 179.6
[M+HCOO]- 430.13680 200.2
[M+CH3COO]- 444.15245 197.8
[M+Na-2H]- 406.11327 190.2
[M]+ 385.13805 188.3
[M]- 385.13915 188.3
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.