CID 5312824

Delta5-isoambrettolic acid

Structural Information

Molecular Formula
C16H30O3
SMILES
C(CCCCCO)CCCC/C=C/CCCC(=O)O
InChI
InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h6,8,17H,1-5,7,9-15H2,(H,18,19)/b8-6+
InChIKey
PRAQPIJZMJJKAO-SOFGYWHQSA-N
Compound name
(E)-16-hydroxyhexadec-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.21948 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.22676 172.2
[M+Na]+ 293.20870 174.7
[M-H]- 269.21220 167.8
[M+NH4]+ 288.25330 187.1
[M+K]+ 309.18264 170.7
[M+H-H2O]+ 253.21674 166.0
[M+HCOO]- 315.21768 189.7
[M+CH3COO]- 329.23333 196.3
[M+Na-2H]- 291.19415 171.6
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.