CID 131821507

Pe-nme2(20:5(5z,8z,11z,14z,17z)/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H74NO8P
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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H74NO8P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3)4)56-47(50)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7-10,13-16,19-22,25-28,31-34,45H,5-6,11-12,17-18,23-24,29-30,35-44H2,1-4H3,(H,51,52)/b9-7-,10-8-,15-13-,16-14-,21-19-,22-20-,27-25-,28-26-,33-31-,34-32-
InChIKey
AFJZBINYCCYDGR-ALKOQTPGSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

811.5152 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.52248 293.1
[M+Na]+ 834.50442 301.9
[M-H]- 810.50792 291.2
[M+NH4]+ 829.54902 305.4
[M+K]+ 850.47836 302.8
[M+H-H2O]+ 794.51246 285.1
[M+HCOO]- 856.51340 297.8
[M+CH3COO]- 870.52905 297.8
[M+Na-2H]- 832.48987 274.6
[M]+ 811.51465 291.0
[M]- 811.51575 291.0
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.