CID 131823406

Ps(24:1(15z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C52H88NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H88NO10P/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/h6,8,12,14,17-20,25,28,32,34,38,40,48-49H,3-5,7,9-11,13,15-16,21-24,26-27,29-31,33,35-37,39,41-47,53H2,1-2H3,(H,56,57)(H,58,59)/b8-6-,14-12-,19-17-,20-18-,28-25-,34-32-,40-38-/t48-,49+/m1/s1
InChIKey
KWSNORCKVGCJKC-CWDQXJRCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

917.61456 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.62184 305.3
[M+Na]+ 940.60378 309.2
[M-H]- 916.60728 301.0
[M+NH4]+ 935.64838 314.2
[M+K]+ 956.57772 313.4
[M+H-H2O]+ 900.61182 294.8
[M+HCOO]- 962.61276 299.7
[M+CH3COO]- 976.62841 312.9
[M+Na-2H]- 938.58923 282.9
[M]+ 917.61401 303.3
[M]- 917.61511 303.3
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.