CID 53480898

Pe(p-18:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C41H76NO7P
SMILES
CCCCCCCC/C=C\CCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,33,36,40H,3-11,13,15-16,21-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,19-17-,20-18-,36-33-/t40-/m1/s1
InChIKey
ULUBTSXVFBWWEF-MFTBTGPPSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

725.53595 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.54323 274.8
[M+Na]+ 748.52517 279.3
[M+NH4]+ 743.56977 278.3
[M+K]+ 764.49911 279.2
[M-H]- 724.52867 264.5
[M+Na-2H]- 746.51062 274.5
[M]+ 725.53540 273.4
[M]- 725.53650 273.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.