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]+ 299.18528 164.3
[M+Na]+ 321.16722 172.9
[M-H]- 297.17072 170.2
[M+NH4]+ 316.21182 178.7
[M+K]+ 337.14116 173.1
[M+H-H2O]+ 281.17526 162.3
[M+HCOO]- 343.17620 177.8
[M+CH3COO]- 357.19185 202.5
[M+Na-2H]- 319.15267 167.6
[M]+ 298.17745 169.7
[M]- 298.17855 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.