CID 131820022

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

Structural Information

Molecular Formula
C52H98NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C52H98NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-50(54)60-45-48(46-61-64(58,59)62-47-49(53)52(56)57)63-51(55)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/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
IQRUSSXPQHJEOX-FJYCLOQJSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-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 316.3
[M+Na]+ 950.68202 318.5
[M+NH4]+ 945.72662 322.7
[M+K]+ 966.65596 322.0
[M-H]- 926.68552 307.5
[M+Na-2H]- 948.66747 313.5
[M]+ 927.69225 315.7
[M]- 927.69335 315.7
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.