CID 5289086

3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl) -oxiranyl]-cyclohexanone

Structural Information

Molecular Formula
C16H26O5
SMILES
CC(=CC[C@@H]1[C@@](O1)(C)[C@]2([C@@H](C(=O)CC[C@@]2(C)O)OC)O)C
InChI
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3/t12-,13-,14-,15+,16-/m1/s1
InChIKey
UOXVFQCRPDLSFN-DGXTUMSLSA-N
Compound name
(2S,3R,4R)-3,4-dihydroxy-2-methoxy-4-methyl-3-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.178 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.185276 164.3
[M+Na]+ 321.167218 172.9
[M-H]- 297.170724 170.2
[M+NH4]+ 316.211823 178.7
[M+K]+ 337.141158 173.1
[M+H-H2O]+ 281.175260 162.3
[M+HCOO]- 343.176201 177.8
[M+CH3COO]- 357.191851 202.5
[M+Na-2H]- 319.152666 167.6
[M]+ 298.17745142 169.7
[M]- 298.17854858 169.7
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.