CID 122706294

(4r)-4-[(1r)-2,4-dihydroxy-1,4-dimethylcyclohexyl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol

Structural Information

Molecular Formula
C15H26O5
SMILES
C[C@@]1(CCC(CC1O)(C)O)[C@]2(CC(C(C23CO3)O)O)C
InChI
InChI=1S/C15H26O5/c1-12(19)4-5-13(2,10(17)7-12)14(3)6-9(16)11(18)15(14)8-20-15/h9-11,16-19H,4-8H2,1-3H3/t9?,10?,11?,12?,13-,14+,15?/m0/s1
InChIKey
RVVHFCQZGLCNHT-WPGIIJABSA-N
Compound name
(4R)-4-[(1R)-2,4-dihydroxy-1,4-dimethylcyclohexyl]-4-methyl-1-oxaspiro[2.4]heptane-6,7-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

286.178 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.185276 159.6
[M+Na]+ 309.167218 168.4
[M-H]- 285.170724 165.0
[M+NH4]+ 304.211823 176.9
[M+K]+ 325.141158 167.9
[M+H-H2O]+ 269.175260 159.6
[M+HCOO]- 331.176201 169.7
[M+CH3COO]- 345.191851 193.8
[M+Na-2H]- 307.152666 163.9
[M]+ 286.17745142 160.4
[M]- 286.17854858 160.4
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.