CID 131821045

Pe-nme2(15:0/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C44H78NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C44H78NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3)4)40-50-43(46)36-34-32-30-28-26-18-16-14-12-10-8-6-2/h13,15,19-20,22-23,25,27,31,33,42H,5-12,14,16-18,21,24,26,28-30,32,34-41H2,1-4H3,(H,48,49)/b15-13-,20-19-,23-22-,27-25-,33-31-
InChIKey
DVVABFYQJDOWQT-NJSXSMRBSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

779.5465 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.55378 291.0
[M+Na]+ 802.53572 297.2
[M-H]- 778.53922 286.0
[M+NH4]+ 797.58032 301.6
[M+K]+ 818.50966 299.3
[M+H-H2O]+ 762.54376 282.9
[M+HCOO]- 824.54470 292.6
[M+CH3COO]- 838.56035 295.9
[M+Na-2H]- 800.52117 271.2
[M]+ 779.54595 289.5
[M]- 779.54705 289.5
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.