CID 131820374

Pe-nme(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C42H68NO8P
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H68NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,40,43H,4-5,10-11,16-17,22-23,28-39H2,1-3H3,(H,46,47)/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-
InChIKey
VUFSRCMSXNXQSU-XTOJRFFLSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

745.46826 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.47554 277.7
[M+Na]+ 768.45748 284.5
[M-H]- 744.46098 274.0
[M+NH4]+ 763.50208 285.5
[M+K]+ 784.43142 283.9
[M+H-H2O]+ 728.46552 268.2
[M+HCOO]- 790.46646 283.4
[M+CH3COO]- 804.48211 284.3
[M+Na-2H]- 766.44293 258.9
[M]+ 745.46771 273.8
[M]- 745.46881 273.8
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.