CID 131819872

Ps(20:4(8z,11z,14z,17z)/18:1(9z))

Structural Information

Molecular Formula
C44H76NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H76NO10P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(46)52-37-40(38-53-56(50,51)54-39-41(45)44(48)49)55-43(47)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-19,21-23,40-41H,3-4,6,8-10,12,14-16,20,24-39,45H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,19-17-,21-18-,23-22-/t40-,41+/m1/s1
InChIKey
GATUGXSLFMDGMG-VPUPFINOSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.5207 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.527976 285.0
[M+Na]+ 832.509918 289.0
[M-H]- 808.513424 282.0
[M+NH4]+ 827.554523 293.3
[M+K]+ 848.483858 290.9
[M+H-H2O]+ 792.517960 275.0
[M+HCOO]- 854.518901 280.7
[M+CH3COO]- 868.534551 294.7
[M+Na-2H]- 830.495366 264.4
[M]+ 809.52015142 281.9
[M]- 809.52124858 281.9
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.