CID 53479602

Pe(16:1(9z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C43H74NO8P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,41H,3-4,6,8-10,12,15,19,22-23,25,27-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-/t41-/m1/s1
InChIKey
VHHWPJFJXPSEDR-DWSJJDFISA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

763.5152 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.52248 278.2
[M+Na]+ 786.50442 283.4
[M+NH4]+ 781.54902 282.9
[M+K]+ 802.47836 283.8
[M-H]- 762.50792 271.2
[M+Na-2H]- 784.48987 278.9
[M]+ 763.51465 278.1
[M]- 763.51575 278.1
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.