CID 131820353

Pe-nme(18:3(9z,12z,15z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H72NO8P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H72NO8P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45-3)40-50-43(46)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-20,22-23,25,29,31,42,45H,4-5,10-11,16-17,21,24,26-28,30,32-41H2,1-3H3,(H,48,49)/b8-6-,9-7-,14-12-,15-13-,20-18-,22-19-,25-23-,31-29-
InChIKey
LJWHCASCXULRMG-ICHSNDBOSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

773.4996 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.50688 284.0
[M+Na]+ 796.48882 290.4
[M-H]- 772.49232 279.5
[M+NH4]+ 791.53342 291.7
[M+K]+ 812.46276 290.7
[M+H-H2O]+ 756.49686 274.3
[M+HCOO]- 818.49780 288.9
[M+CH3COO]- 832.51345 289.7
[M+Na-2H]- 794.47427 264.4
[M]+ 773.49905 280.3
[M]- 773.50015 280.3
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.