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

0
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 136.4
[M+Na]+ 215.05261 144.2
[M-H]- 191.05611 135.2
[M+NH4]+ 210.09721 153.8
[M+K]+ 231.02655 142.7
[M+H-H2O]+ 175.06065 132.3
[M+HCOO]- 237.06159 152.4
[M+CH3COO]- 251.07724 174.8
[M+Na-2H]- 213.03806 137.5
[M]+ 192.06284 133.8
[M]- 192.06394 133.8
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.