CID 52929676

Pa(p-16:0/20:3(8z,11z,14z))

Structural Information

Molecular Formula
C39H71O7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H71O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-39(40)46-38(37-45-47(41,42)43)36-44-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,33,35,38H,3-10,12,14-16,18,20,23-32,34,36-37H2,1-2H3,(H2,41,42,43)/b13-11-,19-17-,22-21-,35-33-/t38-/m1/s1
InChIKey
YJKGDGWLHJYXSE-GWEYBPIBSA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

682.4937 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.50098 265.0
[M+Na]+ 705.48292 267.3
[M-H]- 681.48642 253.5
[M+NH4]+ 700.52752 267.4
[M+K]+ 721.45686 268.5
[M+H-H2O]+ 665.49096 254.7
[M+HCOO]- 727.49190 270.6
[M+CH3COO]- 741.50755 272.6
[M+Na-2H]- 703.46837 244.7
[M]+ 682.49315 262.1
[M]- 682.49425 262.1
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.