CID 5312825

Delta6-isoambrettolic acid

Structural Information

Molecular Formula
C16H30O3
SMILES
C(CCCC/C=C/CCCCC(=O)O)CCCCO
InChI
InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h4,6,17H,1-3,5,7-15H2,(H,18,19)/b6-4+
InChIKey
UEGSWNJQTIRVPG-GQCTYLIASA-N
Compound name
(E)-16-hydroxyhexadec-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
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

literature stripe

Patent stripe

patents stripe