CID 134812239

9,10,11-trihydroxy-12z-octadecenoic acid

Structural Information

Molecular Formula
C19H36O5
SMILES
CCCCCC/C=C\[C@H]([C@H]([C@H](CCCCCCCC(=O)O)O)O)O
InChI
InChI=1S/C19H36O5/c1-2-3-4-5-7-10-13-16(20)19(24)17(21)14-11-8-6-9-12-15-18(22)23/h10,13,16-17,19-21,24H,2-9,11-12,14-15H2,1H3,(H,22,23)/b13-10-/t16-,17+,19-/m1/s1
InChIKey
LPFKOMDPLVHSPN-HQCKIKERSA-N
Compound name
(Z,9S,10S,11R)-9,10,11-trihydroxynonadec-12-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.2563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.26358 192.6
[M+Na]+ 367.24552 192.2
[M-H]- 343.24902 184.9
[M+NH4]+ 362.29012 202.7
[M+K]+ 383.21946 188.5
[M+H-H2O]+ 327.25356 186.2
[M+HCOO]- 389.25450 203.6
[M+CH3COO]- 403.27015 207.0
[M+Na-2H]- 365.23097 185.8
[M]+ 344.25575 194.2
[M]- 344.25685 194.2
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.