CID 53481824

Pgp(18:0/18:1n9)

Structural Information

Molecular Formula
C42H82O13P2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C42H82O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,39-40,43H,3-17,19,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b20-18-/t39-,40+/m0/s1
InChIKey
BMZNSWFWGALIKJ-QIJYXWHJSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

856.5231 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.53038 293.7
[M+Na]+ 879.51232 293.5
[M+NH4]+ 874.55692 301.7
[M+K]+ 895.48626 295.9
[M-H]- 855.51582 286.3
[M+Na-2H]- 877.49777 292.5
[M]+ 856.52255 293.1
[M]- 856.52365 293.1
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.