CID 52924673

Pe(20:5(5z,8z,11z,14z,17z)/17:2(9z,12z))

Structural Information

Molecular Formula
C42H70NO8P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCN
InChI
InChI=1S/C42H70NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,26,28,40H,3-4,6,8-9,14-15,20,22,24-25,27,29-39,43H2,1-2H3,(H,46,47)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,28-26-/t40-/m1/s1
InChIKey
ADDDWTPRWMPUGS-AJCGXMAZSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.4839 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.49118 273.7
[M+Na]+ 770.47312 279.8
[M-H]- 746.47662 268.7
[M+NH4]+ 765.51772 280.1
[M+K]+ 786.44706 279.4
[M+H-H2O]+ 730.48116 263.7
[M+HCOO]- 792.48210 277.9
[M+CH3COO]- 806.49775 285.1
[M+Na-2H]- 768.45857 254.6
[M]+ 747.48335 269.1
[M]- 747.48445 269.1
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.