CID 131821405

Pe-nme2(20:3(8z,11z,14z)/15:0)

Structural Information

Molecular Formula
C42H78NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C42H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3)4)51-42(45)35-33-31-29-27-24-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,40H,5-12,14,16-18,21,24-39H2,1-4H3,(H,46,47)/b15-13-,20-19-,23-22-
InChIKey
BNTYPRRGDVBLQK-FTEDXORDSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

755.5465 Da
Monoisotopic Mass

10.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.55378 288.6
[M+Na]+ 778.53572 292.1
[M+NH4]+ 773.58032 295.1
[M+K]+ 794.50966 292.7
[M-H]- 754.53922 280.2
[M+Na-2H]- 776.52117 288.1
[M]+ 755.54595 288.1
[M]- 755.54705 288.1
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.