CID 85402711

402593-84-4

Structural Information

Molecular Formula
C16H30O9
SMILES
CC1(CCC(CC1O)C(C)(COC2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C16H30O9/c1-15(22)4-3-8(5-10(15)18)16(2,23)7-24-14-13(21)12(20)11(19)9(6-17)25-14/h8-14,17-23H,3-7H2,1-2H3
InChIKey
OUUOFMUQJUUKQQ-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dihydroxy-4-methylcyclohexyl)-2-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.189 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.19628 183.8
[M+Na]+ 389.17822 185.9
[M-H]- 365.18172 180.8
[M+NH4]+ 384.22282 192.2
[M+K]+ 405.15216 185.4
[M+H-H2O]+ 349.18626 179.4
[M+HCOO]- 411.18720 187.1
[M+CH3COO]- 425.20285 203.3
[M+Na-2H]- 387.16367 182.9
[M]+ 366.18845 179.0
[M]- 366.18955 179.0
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.