CID 131821490

Pe-nme2(20:5(5z,8z,11z,14z,17z)/15:0)

Structural Information

Molecular Formula
C42H74NO8P
SMILES
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN(C)C
InChI
InChI=1S/C42H74NO8P/c1-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3)4)51-42(45)35-33-31-29-27-24-18-16-14-12-10-8-6-2/h7,9,13,15,19-20,22-23,26,28,40H,5-6,8,10-12,14,16-18,21,24-25,27,29-39H2,1-4H3,(H,46,47)/b9-7-,15-13-,20-19-,23-22-,28-26-
InChIKey
CSTYWYRKVWOIDP-ZOMLDSRTSA-N
Compound name
[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (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

751.5152 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.52248 284.6
[M+Na]+ 774.50442 291.2
[M-H]- 750.50792 280.4
[M+NH4]+ 769.54902 295.3
[M+K]+ 790.47836 292.5
[M+H-H2O]+ 734.51246 276.8
[M+HCOO]- 796.51340 287.1
[M+CH3COO]- 810.52905 290.6
[M+Na-2H]- 772.48987 265.7
[M]+ 751.51465 283.0
[M]- 751.51575 283.0
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.