CID 162922122

(e,9s)-9-hydroxyhexadec-7-enoic acid

Structural Information

Molecular Formula
C16H30O3
SMILES
CCCCCCC[C@@H](/C=C/CCCCCC(=O)O)O
InChI
InChI=1S/C16H30O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h10,13,15,17H,2-9,11-12,14H2,1H3,(H,18,19)/b13-10+/t15-/m0/s1
InChIKey
ACEMCBZWGKLMMU-VOMSXAGXSA-N
Compound name
(E,9S)-9-hydroxyhexadec-7-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.21948 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 172.9
[M+Na]+ 293.20870 175.2
[M-H]- 269.21220 168.6
[M+NH4]+ 288.25330 187.8
[M+K]+ 309.18264 171.7
[M+H-H2O]+ 253.21674 166.9
[M+HCOO]- 315.21768 189.5
[M+CH3COO]- 329.23333 197.1
[M+Na-2H]- 291.19415 171.0
[M]+ 270.21893 175.6
[M]- 270.22003 175.6
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

No patent data available for this compound.