CID 101937606

[(2r)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(9z,12z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate

Structural Information

Molecular Formula
C41H77O8P
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H77O8P/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/h14,16,20,22,39H,4-13,15,17-19,21,23-38H2,1-3H3,(H,44,45)/b16-14-,22-20-/t39-/m1/s1
InChIKey
GIHVNXHYAIKGGD-IOTPRBQLSA-N
Compound name
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.5356 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.54288 279.3
[M+Na]+ 751.52482 281.7
[M-H]- 727.52832 268.8
[M+NH4]+ 746.56942 286.1
[M+K]+ 767.49876 284.5
[M+H-H2O]+ 711.53286 270.7
[M+HCOO]- 773.53380 282.4
[M+CH3COO]- 787.54945 283.7
[M+Na-2H]- 749.51027 258.5
[M]+ 728.53505 278.9
[M]- 728.53615 278.9
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.