CID 131820047

Ps(24:1(15z)/22:2(13z,16z))

Structural Information

Molecular Formula
C52H96NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=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/C52H96NO10P/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/h12,14,17-20,48-49H,3-11,13,15-16,21-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,19-17-,20-18-/t48-,49+/m1/s1
InChIKey
DYGNACCXRGCIRR-VMFMHAFCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

925.6772 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.68448 312.7
[M+Na]+ 948.66642 314.2
[M-H]- 924.66992 305.1
[M+NH4]+ 943.71102 320.3
[M+K]+ 964.64036 320.3
[M+H-H2O]+ 908.67446 302.0
[M+HCOO]- 970.67540 303.7
[M+CH3COO]- 984.69105 317.0
[M+Na-2H]- 946.65187 288.3
[M]+ 925.67665 311.6
[M]- 925.67775 311.6
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.