CID 131821271

Pe-nme2(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C43H70NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3)4)52-43(46)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,41H,5-6,11-12,17-18,23-24,29-40H2,1-4H3,(H,47,48)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-
InChIKey
ZIVFLDNQZPLSOH-WAHBUZEYSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

759.4839 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.49118 283.3
[M+Na]+ 782.47312 291.5
[M-H]- 758.47662 281.3
[M+NH4]+ 777.51772 295.0
[M+K]+ 798.44706 291.8
[M+H-H2O]+ 742.48116 275.6
[M+HCOO]- 804.48210 287.9
[M+CH3COO]- 818.49775 289.5
[M+Na-2H]- 780.45857 265.4
[M]+ 759.48335 281.2
[M]- 759.48445 281.2
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.