CID 52925483

Ps(18:3(6z,9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C40H70NO10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C40H70NO10P/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/h11,13-14,16-18,21,23,36-37H,3-10,12,15,19-20,22,24-35,41H2,1-2H3,(H,44,45)(H,46,47)/b13-11-,16-14-,18-17-,23-21-/t36-,37+/m1/s1
InChIKey
IIKOPEGPWUIWBZ-NHMXFIFMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

755.47375 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.48103 273.4
[M+Na]+ 778.46297 277.7
[M+NH4]+ 773.50757 280.1
[M+K]+ 794.43691 278.7
[M-H]- 754.46647 270.1
[M+Na-2H]- 776.44842 275.2
[M]+ 755.47320 274.2
[M]- 755.47430 274.2
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.