CID 131820025

Ps(24:0/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C52H92NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H92NO10P/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/h6,8,12,14,18,20,25,28,32,34,48-49H,3-5,7,9-11,13,15-17,19,21-24,26-27,29-31,33,35-47,53H2,1-2H3,(H,56,57)(H,58,59)/b8-6-,14-12-,20-18-,28-25-,34-32-/t48-,49+/m1/s1
InChIKey
IWNFLIJPBZRWII-NCWTXGAOSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

921.6459 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 922.65318 308.8
[M+Na]+ 944.63512 311.5
[M-H]- 920.63862 302.9
[M+NH4]+ 939.67972 317.1
[M+K]+ 960.60906 316.7
[M+H-H2O]+ 904.64316 298.2
[M+HCOO]- 966.64410 301.5
[M+CH3COO]- 980.65975 315.0
[M+Na-2H]- 942.62057 285.4
[M]+ 921.64535 307.3
[M]- 921.64645 307.3
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.