CID 52924427

Pe(18:3(9z,12z,15z)/20:0)

Structural Information

Molecular Formula
C43H80NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C43H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,21,41H,3-5,7,9-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b8-6-,14-12-,21-18-/t41-/m1/s1
InChIKey
DTSBVGBBJCMGQC-QBXFUDBTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

769.56213 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 770.56941 284.1
[M+Na]+ 792.55135 287.5
[M-H]- 768.55485 275.4
[M+NH4]+ 787.59595 289.1
[M+K]+ 808.52529 289.5
[M+H-H2O]+ 752.55939 273.8
[M+HCOO]- 814.56033 284.5
[M+CH3COO]- 828.57598 292.6
[M+Na-2H]- 790.53680 262.6
[M]+ 769.56158 280.4
[M]- 769.56268 280.4
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.