CID 52924735

Pe(22:0/20:5(5z,8z,11z,14z,17z))

Structural Information

Molecular Formula
C47H84NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48)56-47(50)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,28,32,34,45H,3-5,7,9-11,13,15-17,19,21-25,27,29-31,33,35-44,48H2,1-2H3,(H,51,52)/b8-6-,14-12-,20-18-,28-26-,34-32-/t45-/m1/s1
InChIKey
UEKNYCBYQLCZRY-LBHCMWDFSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

821.59344 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.60072 292.6
[M+Na]+ 844.58266 296.6
[M-H]- 820.58616 284.1
[M+NH4]+ 839.62726 298.2
[M+K]+ 860.55660 299.3
[M+H-H2O]+ 804.59070 282.1
[M+HCOO]- 866.59164 293.2
[M+CH3COO]- 880.60729 300.8
[M+Na-2H]- 842.56811 270.6
[M]+ 821.59289 289.0
[M]- 821.59399 289.0
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.