CID 52925231

Ps(14:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C38H68NO10P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C38H68NO10P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(41)49-34(32-47-50(44,45)48-33-35(39)38(42)43)31-46-36(40)29-27-25-23-21-19-14-12-10-8-6-4-2/h10-13,16-17,34-35H,3-9,14-15,18-33,39H2,1-2H3,(H,42,43)(H,44,45)/b12-10-,13-11-,17-16-/t34-,35+/m1/s1
InChIKey
JXRPVADGPKQFIA-FWMDGENOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

729.45807 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.46535 268.9
[M+Na]+ 752.44729 273.0
[M+NH4]+ 747.49189 275.7
[M+K]+ 768.42123 273.6
[M-H]- 728.45079 265.5
[M+Na-2H]- 750.43274 270.9
[M]+ 729.45752 269.6
[M]- 729.45862 269.6
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.