CID 5283026

12,13-dihydroxy-11-methoxy-9-octadecenoic acid

Structural Information

Molecular Formula
C19H36O5
SMILES
CCCCCC(C(C(/C=C/CCCCCCCC(=O)O)OC)O)O
InChI
InChI=1S/C19H36O5/c1-3-4-10-13-16(20)19(23)17(24-2)14-11-8-6-5-7-9-12-15-18(21)22/h11,14,16-17,19-20,23H,3-10,12-13,15H2,1-2H3,(H,21,22)/b14-11+
InChIKey
VLWJNSLOMXQTLE-SDNWHVSQSA-N
Compound name
(E)-12,13-dihydroxy-11-methoxyoctadec-9-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 192.3
[M+Na]+ 367.24552 192.4
[M-H]- 343.24902 186.1
[M+NH4]+ 362.29012 203.2
[M+K]+ 383.21946 189.5
[M+H-H2O]+ 327.25356 185.7
[M+HCOO]- 389.25450 204.9
[M+CH3COO]- 403.27015 209.3
[M+Na-2H]- 365.23097 186.1
[M]+ 344.25575 195.9
[M]- 344.25685 195.9
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.