CID 131821252

Pe-nme2(18:3(9z,12z,15z)/22:1(13z))

Structural Information

Molecular Formula
C47H86NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C47H86NO8P/c1-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3)4)43-53-46(49)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-2/h8,10,14,16,19-21,25,45H,5-7,9,11-13,15,17-18,22-24,26-44H2,1-4H3,(H,51,52)/b10-8-,16-14-,21-19-,25-20-
InChIKey
VVXOMRWRUFQIRW-IUASYXRSSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

823.60913 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.61641 303.1
[M+Na]+ 846.59835 306.6
[M+NH4]+ 841.64295 309.5
[M+K]+ 862.57229 308.0
[M-H]- 822.60185 293.9
[M+Na-2H]- 844.58380 301.5
[M]+ 823.60858 302.6
[M]- 823.60968 302.6
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.