CID 52926106

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

Structural Information

Molecular Formula
C44H80NO9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H80NO9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-43(46)54-41(39-52-55(49,50)53-40-42(45)44(47)48)38-51-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,41-42H,3-10,12,14-16,18,20,23,25,27-40,45H2,1-2H3,(H,47,48)(H,49,50)/b13-11-,19-17-,22-21-,26-24-/t41-,42+/m1/s1
InChIKey
XUYUMDZIVXTUTR-WSGRAWOCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

797.55707 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.56435 285.2
[M+Na]+ 820.54629 288.0
[M-H]- 796.54979 278.5
[M+NH4]+ 815.59089 290.5
[M+K]+ 836.52023 290.4
[M+H-H2O]+ 780.55433 274.4
[M+HCOO]- 842.55527 281.8
[M+CH3COO]- 856.57092 294.8
[M+Na-2H]- 818.53174 263.4
[M]+ 797.55652 281.3
[M]- 797.55762 281.3
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.