CID 131820296

Pe-nme(18:2(9z,12z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C44H74NO8P
SMILES
CCCCC/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/C44H74NO8P/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/h6,8,12-15,18-20,22-23,25,29,31,42,45H,4-5,7,9-11,16-17,21,24,26-28,30,32-41H2,1-3H3,(H,48,49)/b8-6-,14-12-,15-13-,20-18-,22-19-,25-23-,31-29-
InChIKey
BGWXGYWZBKYBJU-DTDUCWDFSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]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

775.5152 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.52248 285.5
[M+Na]+ 798.50442 291.3
[M-H]- 774.50792 280.2
[M+NH4]+ 793.54902 292.8
[M+K]+ 814.47836 292.1
[M+H-H2O]+ 758.51246 275.8
[M+HCOO]- 820.51340 289.6
[M+CH3COO]- 834.52905 290.9
[M+Na-2H]- 796.48987 265.4
[M]+ 775.51465 282.0
[M]- 775.51575 282.0
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.