CID 53481811

Pgp(16:1n7/18:1n9)

Structural Information

Molecular Formula
C40H76O13P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C40H76O13P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(43)53-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)35-49-39(42)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h14,16-18,37-38,41H,3-13,15,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b16-14-,18-17-/t37-,38+/m0/s1
InChIKey
FPBKBTVRSMJESP-GDNUZSQHSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

826.47614 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.48342 297.5
[M+Na]+ 849.46536 293.8
[M-H]- 825.46886 292.5
[M+NH4]+ 844.50996 304.4
[M+K]+ 865.43930 296.8
[M+H-H2O]+ 809.47340 277.7
[M+HCOO]- 871.47434 294.0
[M+CH3COO]- 885.48999 289.7
[M+Na-2H]- 847.45081 271.0
[M]+ 826.47559 298.6
[M]- 826.47669 298.6
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.