CID 52929698

Pa(p-18:0/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C39H69O7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C39H69O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,33,35,38H,3-5,7,9-11,13,15-17,19,21-23,25,27-32,34,36-37H2,1-2H3,(H2,41,42,43)/b8-6-,14-12-,20-18-,26-24-,35-33-/t38-/m1/s1
InChIKey
ZSTZWQZCLBGVLG-JPYBCMMCSA-N
Compound name
[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.4781 Da
Monoisotopic Mass

12.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.48538 263.1
[M+Na]+ 703.46732 266.0
[M-H]- 679.47082 252.4
[M+NH4]+ 698.51192 265.8
[M+K]+ 719.44126 266.7
[M+H-H2O]+ 663.47536 252.8
[M+HCOO]- 725.47630 269.5
[M+CH3COO]- 739.49195 271.3
[M+Na-2H]- 701.45277 243.3
[M]+ 680.47755 260.0
[M]- 680.47865 260.0
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.