CID 131819994

Ps(22:5(7z,10z,13z,16z,19z)/24:1(15z))

Structural Information

Molecular Formula
C52H90NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C52H90NO10P/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/h6,8,12,14,17-20,25,27,31,33,48-49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-47,53H2,1-2H3,(H,56,57)(H,58,59)/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-/t48-,49+/m1/s1
InChIKey
UJTYXVWWLKPIPQ-JWHAHGLPSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(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

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.63753 307.0
[M+Na]+ 942.61947 310.3
[M-H]- 918.62297 301.9
[M+NH4]+ 937.66407 315.6
[M+K]+ 958.59341 315.0
[M+H-H2O]+ 902.62751 296.4
[M+HCOO]- 964.62845 300.6
[M+CH3COO]- 978.64410 314.0
[M+Na-2H]- 940.60492 284.1
[M]+ 919.62970 305.2
[M]- 919.63080 305.2
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.