CID 52925456

Ps(18:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C40H72NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13-14,16-18,36-37H,3-10,12,15,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-14-,18-17-/t36-,37+/m1/s1
InChIKey
QFGBUBRLCJWGHL-FIAXNTQPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

757.4894 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.49668 275.6
[M+Na]+ 780.47862 279.5
[M+NH4]+ 775.52322 282.4
[M+K]+ 796.45256 280.5
[M-H]- 756.48212 271.5
[M+Na-2H]- 778.46407 277.0
[M]+ 757.48885 276.2
[M]- 757.48995 276.2
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

No patent data available for this compound.