CID 131821514

Pe-nme2(20:5(5z,8z,11z,14z,17z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C49H76NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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\C/C=C\CC
InChI
InChI=1S/C49H76NO8P/c1-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-49(52)58-47(46-57-59(53,54)56-44-43-50(3)4)45-55-48(51)41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,24,26-27,29-30,32-33,35-36,38,47H,5-6,11-12,17-18,23,25,28,31,34,37,39-46H2,1-4H3,(H,53,54)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,26-24-,29-27-,32-30-,35-33-,38-36-
InChIKey
KUYCBVLRPWWGNK-BQHFECMYSA-N
Compound name
[1-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

837.5309 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.53818 295.8
[M+Na]+ 860.52012 302.3
[M+NH4]+ 855.56472 302.2
[M+K]+ 876.49406 303.1
[M-H]- 836.52362 291.4
[M+Na-2H]- 858.50557 296.5
[M]+ 837.53035 297.2
[M]- 837.53145 297.2
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.