CID 131819944

Ps(22:4(7z,10z,13z,16z)/24:0)

Structural Information

Molecular Formula
C52H94NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C52H94NO10P/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/h12,14,18,20,25,27,31,33,48-49H,3-11,13,15-17,19,21-24,26,28-30,32,34-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,20-18-,27-25-,33-31-/t48-,49+/m1/s1
InChIKey
GTOHROVBZXDEIN-ZPICSXNGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-tetracosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

923.66156 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 924.66884 310.7
[M+Na]+ 946.65078 312.8
[M-H]- 922.65428 303.9
[M+NH4]+ 941.69538 318.7
[M+K]+ 962.62472 318.5
[M+H-H2O]+ 906.65882 300.0
[M+HCOO]- 968.65976 302.6
[M+CH3COO]- 982.67541 316.0
[M+Na-2H]- 944.63623 286.8
[M]+ 923.66101 309.4
[M]- 923.66211 309.4
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.