CID 131821678

Pe-nme2(22:5(7z,10z,13z,16z,19z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C51H84NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C51H84NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(53)57-47-49(48-59-61(55,56)58-46-45-52(3)4)60-51(54)44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,25-28,31-34,49H,5-6,8,10-12,17-18,23-24,29-30,35-48H2,1-4H3,(H,55,56)/b9-7-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-
InChIKey
OKBGCBGFAPQFBI-WTSOHPKVSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

869.59344 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.60072 306.3
[M+Na]+ 892.58266 313.8
[M-H]- 868.58616 302.0
[M+NH4]+ 887.62726 318.2
[M+K]+ 908.55660 316.9
[M+H-H2O]+ 852.59070 297.9
[M+HCOO]- 914.59164 308.7
[M+CH3COO]- 928.60729 309.4
[M+Na-2H]- 890.56811 285.9
[M]+ 869.59289 305.0
[M]- 869.59399 305.0
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.