CID 52924782

Pe(22:2(13z,16z)/17:2(9z,12z))

Structural Information

Molecular Formula
C44H80NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,42H,3-9,14-15,20-41,45H2,1-2H3,(H,48,49)/b12-10-,13-11-,18-16-,19-17-/t42-/m1/s1
InChIKey
MRLOZURPBUCINT-DSXPIDCCSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

781.56213 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.56941 285.3
[M+Na]+ 804.55135 289.1
[M-H]- 780.55485 277.0
[M+NH4]+ 799.59595 290.6
[M+K]+ 820.52529 291.0
[M+H-H2O]+ 764.55939 274.9
[M+HCOO]- 826.56033 286.2
[M+CH3COO]- 840.57598 294.1
[M+Na-2H]- 802.53680 263.9
[M]+ 781.56158 281.5
[M]- 781.56268 281.5
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.