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]+ 283.190376 170.9
[M+Na]+ 305.172318 175.6
[M-H]- 281.175824 165.7
[M+NH4]+ 300.216923 183.2
[M+K]+ 321.146258 171.7
[M+H-H2O]+ 265.180360 159.5
[M+HCOO]- 327.181301 180.8
[M+CH3COO]- 341.196951 201.3
[M+Na-2H]- 303.157766 167.6
[M]+ 282.18255142 166.5
[M]- 282.18364858 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.