CID 177546086

Dact+glca

Structural Information

Molecular Formula
C9H12ClN5O6
SMILES
[C@@H]1([C@H]([C@@H](OC([C@H]1O)NC2=NC(=NC(=N2)N)Cl)C(=O)O)O)O
InChI
InChI=1S/C9H12ClN5O6/c10-7-13-8(11)15-9(14-7)12-5-3(18)1(16)2(17)4(21-5)6(19)20/h1-5,16-18H,(H,19,20)(H3,11,12,13,14,15)/t1-,2+,3-,4+,5?/m0/s1
InChIKey
JHQCVYXDENJJDW-RQBVIIMYSA-N
Compound name
(2R,3R,4S,5S)-6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

321.0476 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.054876 169.2
[M+Na]+ 344.036818 176.7
[M-H]- 320.040324 168.0
[M+NH4]+ 339.081423 175.6
[M+K]+ 360.010758 173.6
[M+H-H2O]+ 304.044860 161.4
[M+HCOO]- 366.045801 177.2
[M+CH3COO]- 380.061451 203.1
[M+Na-2H]- 342.022266 170.0
[M]+ 321.04705142 166.6
[M]- 321.04814858 166.6
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.