CID 52925936

Ps(22:6(4z,7z,10z,13z,16z,19z)/17:2(9z,12z))

Structural Information

Molecular Formula
C45H72NO10P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/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/C45H72NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(47)53-38-41(39-54-57(51,52)55-40-42(46)45(49)50)56-44(48)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,41-42H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-40,46H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t41-,42+/m1/s1
InChIKey
IOQBBSJPJOUDLE-UZTNWUNVSA-N
Compound name
(2S)-2-amino-3-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.4894 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.49668 283.1
[M+Na]+ 840.47862 288.7
[M-H]- 816.48212 282.2
[M+NH4]+ 835.52322 292.4
[M+K]+ 856.45256 289.6
[M+H-H2O]+ 800.48666 273.2
[M+HCOO]- 862.48760 281.0
[M+CH3COO]- 876.50325 293.9
[M+Na-2H]- 838.46407 263.6
[M]+ 817.48885 279.6
[M]- 817.48995 279.6
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.