CID 453192

I-me-ph-pyran

Structural Information

Molecular Formula
C13H17IO6
SMILES
C1=CC=C(C(=C1)CI)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C13H17IO6/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-13,15-18H,5-6H2/t9-,10-,11+,12-,13+/m1/s1
InChIKey
HVDLJBKPFNMKRN-LBELIVKGSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(iodomethyl)phenoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.007 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.01428 180.5
[M+Na]+ 418.99622 179.2
[M-H]- 394.99972 175.5
[M+NH4]+ 414.04082 187.6
[M+K]+ 434.97016 183.0
[M+H-H2O]+ 379.00426 169.9
[M+HCOO]- 441.00520 189.7
[M+CH3COO]- 455.02085 200.4
[M+Na-2H]- 416.98167 168.9
[M]+ 396.00645 176.2
[M]- 396.00755 176.2
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.