CID 52927230

Pg(16:1(9z)/16:1(9z))

Structural Information

Molecular Formula
C38H71O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13-16,35-36,39-40H,3-12,17-34H2,1-2H3,(H,43,44)/b15-13-,16-14-/t35-,36+/m0/s1
InChIKey
GHQNERCMPIDAAU-NWHZUZAFSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

718.4785 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.48578 272.4
[M+Na]+ 741.46772 273.0
[M+NH4]+ 736.51232 277.4
[M+K]+ 757.44166 274.2
[M-H]- 717.47122 264.0
[M+Na-2H]- 739.45317 272.2
[M]+ 718.47795 270.9
[M]- 718.47905 270.9
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