CID 52925397

Ps(17:2(9z,12z)/17:1(9z))

Structural Information

Molecular Formula
C40H72NO10P
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C40H72NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42)48-33-36(34-49-52(46,47)50-35-37(41)40(44)45)51-39(43)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9,11,15-18,36-37H,3-8,10,12-14,19-35,41H2,1-2H3,(H,44,45)(H,46,47)/b11-9-,17-15-,18-16-/t36-,37+/m1/s1
InChIKey
LFBVLOLOLWYLRA-STWPMCCFSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(Z)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
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 276.2
[M+Na]+ 780.47862 279.7
[M-H]- 756.48212 273.1
[M+NH4]+ 775.52322 283.9
[M+K]+ 796.45256 280.9
[M+H-H2O]+ 740.48666 266.5
[M+HCOO]- 802.48760 271.8
[M+CH3COO]- 816.50325 286.6
[M+Na-2H]- 778.46407 256.2
[M]+ 757.48885 273.0
[M]- 757.48995 273.0
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.