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]+ 322.05488 169.2
[M+Na]+ 344.03682 176.7
[M-H]- 320.04032 168.0
[M+NH4]+ 339.08142 175.6
[M+K]+ 360.01076 173.6
[M+H-H2O]+ 304.04486 161.4
[M+HCOO]- 366.04580 177.2
[M+CH3COO]- 380.06145 203.1
[M+Na-2H]- 342.02227 170.0
[M]+ 321.04705 166.6
[M]- 321.04815 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.