CID 131820189

Pe-nme(16:1(9z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C42H72NO8P
SMILES
CCCCCC/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/C42H72NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43-3)38-48-41(44)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21,23,27,29,40,43H,4-5,7,9-11,13,16,20,22,24-26,28,30-39H2,1-3H3,(H,46,47)/b8-6-,14-12-,17-15-,19-18-,23-21-,29-27-
InChIKey
BQFUAAUROQNJDR-UZEPVNRSSA-N
Compound name
[1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]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

749.4996 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.50688 279.7
[M+Na]+ 772.48882 284.8
[M+NH4]+ 767.53342 284.6
[M+K]+ 788.46276 284.8
[M-H]- 748.49232 272.8
[M+Na-2H]- 770.47427 280.3
[M]+ 749.49905 279.6
[M]- 749.50015 279.6
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.