CID 131821169

Pe-nme2(18:1(9z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C47H82NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H82NO8P/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/h7,9,13,15,19-21,23-25,28,30,45H,5-6,8,10-12,14,16-18,22,26-27,29,31-44H2,1-4H3,(H,51,52)/b9-7-,15-13-,21-19-,24-23-,25-20-,30-28-
InChIKey
VVOBEDCAAKCQDR-ZCTVJTOJSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

819.5778 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.58508 298.7
[M+Na]+ 842.56702 305.0
[M-H]- 818.57052 293.4
[M+NH4]+ 837.61162 309.6
[M+K]+ 858.54096 307.9
[M+H-H2O]+ 802.57506 290.4
[M+HCOO]- 864.57600 300.0
[M+CH3COO]- 878.59165 302.5
[M+Na-2H]- 840.55247 278.3
[M]+ 819.57725 297.4
[M]- 819.57835 297.4
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.