CID 171120242

(z)-9,12-dihydroxyhexadec-7-en-10-ynoic acid

Structural Information

Molecular Formula
C16H26O4
SMILES
CCCCC(C#CC(/C=C\CCCCCC(=O)O)O)O
InChI
InChI=1S/C16H26O4/c1-2-3-9-14(17)12-13-15(18)10-7-5-4-6-8-11-16(19)20/h7,10,14-15,17-18H,2-6,8-9,11H2,1H3,(H,19,20)/b10-7-
InChIKey
IJBTXFFPFVNDAG-YFHOEESVSA-N
Compound name
(Z)-9,12-dihydroxyhexadec-7-en-10-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.1831 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.19038 170.9
[M+Na]+ 305.17232 175.6
[M-H]- 281.17582 165.7
[M+NH4]+ 300.21692 183.2
[M+K]+ 321.14626 171.7
[M+H-H2O]+ 265.18036 159.5
[M+HCOO]- 327.18130 180.8
[M+CH3COO]- 341.19695 201.3
[M+Na-2H]- 303.15777 167.6
[M]+ 282.18255 166.5
[M]- 282.18365 166.5
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.