CID 52925560

Ps(18:4(6z,9z,12z,15z)/21:0)

Structural Information

Molecular Formula
C45H80NO10P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/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/C45H80NO10P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-44(48)56-41(39-54-57(51,52)55-40-42(46)45(49)50)38-53-43(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,41-42H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-40,46H2,1-2H3,(H,49,50)(H,51,52)/b8-6-,14-12-,22-18-,28-26-/t41-,42+/m1/s1
InChIKey
TXZOUFPFLPHSKU-VUAATOSCSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-henicosanoyloxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

825.552 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.55928 289.9
[M+Na]+ 848.54122 293.1
[M-H]- 824.54472 285.7
[M+NH4]+ 843.58582 297.9
[M+K]+ 864.51516 295.9
[M+H-H2O]+ 808.54926 279.8
[M+HCOO]- 870.55020 284.4
[M+CH3COO]- 884.56585 298.4
[M+Na-2H]- 846.52667 268.5
[M]+ 825.55145 287.2
[M]- 825.55255 287.2
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

patents stripe