CID 171116415

Peth 18:0/18:1(9z)

Structural Information

Molecular Formula
C41H79O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C41H79O8P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(42)46-37-39(38-48-50(44,45)47-6-3)49-41(43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h20,22,39H,4-19,21,23-38H2,1-3H3,(H,44,45)/b22-20-/t39-/m1/s1
InChIKey
LFYQADSKGJQQJD-NTELOHIQSA-N
Compound name
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.5513 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.55858 281.3
[M+Na]+ 753.54052 283.1
[M-H]- 729.54402 270.0
[M+NH4]+ 748.58512 287.7
[M+K]+ 769.51446 286.4
[M+H-H2O]+ 713.54856 272.6
[M+HCOO]- 775.54950 283.6
[M+CH3COO]- 789.56515 284.9
[M+Na-2H]- 751.52597 260.0
[M]+ 730.55075 281.1
[M]- 730.55185 281.1
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.