CID 131823405

Ps(24:1(15z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C52H90NO10P
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\CCCCC
InChI
InChI=1S/C52H90NO10P/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/h12,14,17-20,25,28,32,34,38,40,48-49H,3-11,13,15-16,21-24,26-27,29-31,33,35-37,39,41-47,53H2,1-2H3,(H,56,57)(H,58,59)/b14-12-,19-17-,20-18-,28-25-,34-32-,40-38-/t48-,49+/m1/s1
InChIKey
IGKLTKHXHBDGPK-LMADMBRMSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

919.63025 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.63753 308.7
[M+Na]+ 942.61947 312.8
[M+NH4]+ 937.66407 315.1
[M+K]+ 958.59341 315.6
[M-H]- 918.62297 303.0
[M+Na-2H]- 940.60492 307.6
[M]+ 919.62970 309.3
[M]- 919.63080 309.3
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.