CID 11953802

2d-5-o-methyl-2,3,5/4,6-pentahydroxycyclohexanone

Structural Information

Molecular Formula
C7H12O6
SMILES
CO[C@H]1[C@@H]([C@H]([C@H](C(=O)[C@@H]1O)O)O)O
InChI
InChI=1S/C7H12O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-3,5-9,11-12H,1H3/t2-,3+,5-,6+,7+/m1/s1
InChIKey
VKPFEZAOAAZDPP-QCNSFQOVSA-N
Compound name
(2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methoxycyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

192.06339 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07067 137.4
[M+Na]+ 215.05261 145.8
[M+NH4]+ 210.09721 142.5
[M+K]+ 231.02655 144.2
[M-H]- 191.05611 135.0
[M+Na-2H]- 213.03806 137.5
[M]+ 192.06284 137.3
[M]- 192.06394 137.3
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

patents stripe