CID 9840498

(9z)-12,13,17-trihydroxyoctadeca-9-enoate

Structural Information

Molecular Formula
C18H34O5
SMILES
CC(CCCC(C(C/C=C\CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C18H34O5/c1-15(19)11-10-13-17(21)16(20)12-8-6-4-2-3-5-7-9-14-18(22)23/h6,8,15-17,19-21H,2-5,7,9-14H2,1H3,(H,22,23)/b8-6-
InChIKey
IYIVYYHFHGVWRB-VURMDHGXSA-N
Compound name
(Z)-12,13,17-trihydroxyoctadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

330.24063 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.24791 185.7
[M+Na]+ 353.22985 188.9
[M+NH4]+ 348.27445 194.8
[M+K]+ 369.20379 186.2
[M-H]- 329.23335 179.6
[M+Na-2H]- 351.21530 181.3
[M]+ 330.24008 183.6
[M]- 330.24118 183.6
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

patents stripe