CID 52927327

Pg(o-16:0/18:2(9z,12z))

Structural Information

Molecular Formula
C40H77O9P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H77O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-40(43)49-39(37-48-50(44,45)47-35-38(42)34-41)36-46-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,38-39,41-42H,3-10,12,14-16,18,20-37H2,1-2H3,(H,44,45)/b13-11-,19-17-/t38-,39+/m0/s1
InChIKey
IJLKHYSMHSZGJX-HQYBLNJWSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.5305 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.53778 277.9
[M+Na]+ 755.51972 277.2
[M-H]- 731.52322 266.6
[M+NH4]+ 750.56432 280.4
[M+K]+ 771.49366 280.1
[M+H-H2O]+ 715.52776 267.0
[M+HCOO]- 777.52870 277.0
[M+CH3COO]- 791.54435 279.6
[M+Na-2H]- 753.50517 255.1
[M]+ 732.52995 275.6
[M]- 732.53105 275.6
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.