CID 511916

Schembl27345634

Structural Information

Molecular Formula
C12H22O6
SMILES
C1CCC(CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C12H22O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h7-16H,1-6H2/t8-,9-,10+,11-,12-/m1/s1
InChIKey
PUEQSGBQJWWOQJ-RMPHRYRLSA-N
Compound name
(2R,3R,4S,5S,6R)-2-cyclohexyloxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

262.14163 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14891 159.5
[M+Na]+ 285.13085 162.4
[M-H]- 261.13435 160.4
[M+NH4]+ 280.17545 172.0
[M+K]+ 301.10479 161.2
[M+H-H2O]+ 245.13889 153.4
[M+HCOO]- 307.13983 170.0
[M+CH3COO]- 321.15548 186.6
[M+Na-2H]- 283.11630 159.4
[M]+ 262.14108 153.1
[M]- 262.14218 153.1
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