CID 46891857

Schembl2622733

Structural Information

Molecular Formula
C41H77O8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
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/h19-22,39H,4-18,23-38H2,1-3H3,(H,44,45)/b21-19-,22-20-/t39-/m1/s1
InChIKey
JSNRLDUOKDFFEU-JKUUOIIVSA-N
Compound name
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

728.5356 Da
Monoisotopic Mass

14.2
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

literature stripe

Patent stripe

patents stripe