CID 131819936

Ps(22:2(13z,16z)/24:0)

Structural Information

Molecular Formula
C52H98NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C52H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(55)63-48(46-61-64(58,59)62-47-49(53)52(56)57)45-60-50(54)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,48-49H,3-11,13,15-17,19,21-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,20-18-/t48-,49+/m1/s1
InChIKey
QTQSPNKGBIIYKC-FJYCLOQJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.6928 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.70008 314.8
[M+Na]+ 950.68202 315.7
[M-H]- 926.68552 306.4
[M+NH4]+ 945.72662 322.1
[M+K]+ 966.65596 322.3
[M+H-H2O]+ 910.69006 304.0
[M+HCOO]- 972.69100 305.0
[M+CH3COO]- 986.70665 318.0
[M+Na-2H]- 948.66747 289.9
[M]+ 927.69225 313.9
[M]- 927.69335 313.9
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.