CID 53479642

Pe(18:1(11z)/22:5(7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C45H78NO8P
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19,21-22,26,28,43H,3-4,6,8-10,12,15,18,20,23-25,27,29-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,16-14-,19-17-,22-21-,28-26-/t43-/m1/s1
InChIKey
AUQRNOWNSNAWBI-LQARPJOMSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

791.5465 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 792.55378 284.9
[M+Na]+ 814.53572 289.9
[M+NH4]+ 809.58032 289.6
[M+K]+ 830.50966 290.7
[M-H]- 790.53922 277.2
[M+Na-2H]- 812.52117 284.9
[M]+ 791.54595 284.6
[M]- 791.54705 284.6
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.