CID 177546103

Dact+glc

Structural Information

Molecular Formula
C9H14ClN5O5
SMILES
C([C@H]1[C@@H]([C@@H]([C@@H](C(O1)NC2=NC(=NC(=N2)N)Cl)O)O)O)O
InChI
InChI=1S/C9H14ClN5O5/c10-7-13-8(11)15-9(14-7)12-6-5(19)4(18)3(17)2(1-16)20-6/h2-6,16-19H,1H2,(H3,11,12,13,14,15)/t2-,3-,4-,5-,6?/m0/s1
InChIKey
SCVQEKQWPHQBBH-HOWGCPQDSA-N
Compound name
(3S,4S,5R,6S)-2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

307.06836 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.07564 168.6
[M+Na]+ 330.05758 176.4
[M-H]- 306.06108 167.2
[M+NH4]+ 325.10218 175.9
[M+K]+ 346.03152 172.5
[M+H-H2O]+ 290.06562 160.7
[M+HCOO]- 352.06656 177.1
[M+CH3COO]- 366.08221 200.1
[M+Na-2H]- 328.04303 170.2
[M]+ 307.06781 165.8
[M]- 307.06891 165.8
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.