CID 131820605

Pe-nme(20:5(5z,8z,11z,14z,17z)/20:2(11z,14z))

Structural Information

Molecular Formula
C46H78NO8P
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC
InChI
InChI=1S/C46H78NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47-3)55-46(49)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6,8,12-15,18-21,24,26,30,32,44,47H,4-5,7,9-11,16-17,22-23,25,27-29,31,33-43H2,1-3H3,(H,50,51)/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-,32-30-
InChIKey
VYNQLEUIJMODGB-QJNFDVMBSA-N
Compound name
[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

803.5465 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.55378 291.7
[M+Na]+ 826.53572 297.1
[M-H]- 802.53922 285.6
[M+NH4]+ 821.58032 299.0
[M+K]+ 842.50966 298.7
[M+H-H2O]+ 786.54376 281.7
[M+HCOO]- 848.54470 295.0
[M+CH3COO]- 862.56035 296.2
[M+Na-2H]- 824.52117 270.8
[M]+ 803.54595 288.4
[M]- 803.54705 288.4
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.