CID 129320452

Hentriaconta-3,6,9,12,19,22,25,28-octaene-16-one-15-oate

Structural Information

Molecular Formula
C32H46O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O
InChI
InChI=1S/C32H46O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)30(32(34)35)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,30H,3-4,9-10,15-16,21-22,27-29H2,1-2H3,(H,34,35)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t30-/m1/s1
InChIKey
VOTCRAFVNCQSEW-WVJLMEJVSA-N
Compound name
(2R,6Z,9Z,12Z,15Z)-3-oxo-2-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]octadeca-6,9,12,15-tetraenoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

478.3447 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.35198 220.5
[M+Na]+ 501.33392 225.7
[M+NH4]+ 496.37852 220.1
[M+K]+ 517.30786 223.5
[M-H]- 477.33742 212.2
[M+Na-2H]- 499.31937 224.2
[M]+ 478.34415 218.8
[M]- 478.34525 218.8
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.