CID 171120901

Omphalotol b

Structural Information

Molecular Formula
C19H34O5
SMILES
CCCCCC[C@H]([C@H](/C=C/C(=O)CCCCCCC(=O)OC)O)O
InChI
InChI=1S/C19H34O5/c1-3-4-5-9-12-17(21)18(22)15-14-16(20)11-8-6-7-10-13-19(23)24-2/h14-15,17-18,21-22H,3-13H2,1-2H3/b15-14+/t17-,18+/m1/s1
InChIKey
QEZBBWZDIOPSQQ-MCXRAWCPSA-N
Compound name
methyl (E,11S,12R)-11,12-dihydroxy-8-oxooctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.24063 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.24791 190.5
[M+Na]+ 365.22985 191.4
[M-H]- 341.23335 185.8
[M+NH4]+ 360.27445 193.5
[M+K]+ 381.20379 188.7
[M+H-H2O]+ 325.23789 183.9
[M+HCOO]- 387.23883 204.8
[M+CH3COO]- 401.25448 210.3
[M+Na-2H]- 363.21530 184.9
[M]+ 342.24008 195.3
[M]- 342.24118 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.