CID 5312878

9,10,18-trihome(12)

Structural Information

Molecular Formula
C18H34O5
SMILES
C(CCCC(C(C/C=C/CCCCCO)O)O)CCCC(=O)O
InChI
InChI=1S/C18H34O5/c19-15-11-7-2-1-4-8-12-16(20)17(21)13-9-5-3-6-10-14-18(22)23/h4,8,16-17,19-21H,1-3,5-7,9-15H2,(H,22,23)/b8-4+
InChIKey
NFBTXRAFZLIQAU-XBXARRHUSA-N
Compound name
(E)-9,10,18-trihydroxyoctadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

330.24063 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 187.8
[M+Na]+ 353.22985 187.9
[M-H]- 329.23335 180.2
[M+NH4]+ 348.27445 198.5
[M+K]+ 369.20379 183.9
[M+H-H2O]+ 313.23789 181.3
[M+HCOO]- 375.23883 200.1
[M+CH3COO]- 389.25448 203.2
[M+Na-2H]- 351.21530 182.7
[M]+ 330.24008 189.6
[M]- 330.24118 189.6
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

patents stripe