CID 129320328

(6z,9z,12z,15z)-3-hydroxy-2-[(2z,5z,8z,11z)-tetradeca-2,5,8,11-tetraen-1-yl]octadeca-6,9,12,15-tetraenoate

Structural Information

Molecular Formula
C32H48O3
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H]([C@@H](C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)O)O
InChI
InChI=1S/C32H48O3/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/h5-8,11-14,17-20,23-26,30-31,33H,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-,31+/m1/s1
InChIKey
VRTOSMGCYQNQPI-FETXGDSMSA-N
Compound name
(2R,3S,6Z,9Z,12Z,15Z)-3-hydroxy-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

0
References

0
Patents

480.36035 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.36763 221.2
[M+Na]+ 503.34957 230.7
[M-H]- 479.35307 212.6
[M+NH4]+ 498.39417 221.9
[M+K]+ 519.32351 227.7
[M+H-H2O]+ 463.35761 220.7
[M+HCOO]- 525.35855 228.8
[M+CH3COO]- 539.37420 235.3
[M+Na-2H]- 501.33502 210.3
[M]+ 480.35980 218.3
[M]- 480.36090 218.3
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.