CID 53481841

Pgp(18:1n7/18:3n6)

Structural Information

Molecular Formula
C42H76O13P2
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H76O13P2/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/h12-15,18,20,24,26,39-40,43H,3-11,16-17,19,21-23,25,27-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b14-12-,15-13-,20-18-,26-24-/t39-,40+/m0/s1
InChIKey
LLCJUQDDGDERCH-FJNFSWOHSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

850.47614 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.48342 300.1
[M+Na]+ 873.46536 297.3
[M-H]- 849.46886 296.0
[M+NH4]+ 868.50996 307.6
[M+K]+ 889.43930 300.1
[M+H-H2O]+ 833.47340 280.2
[M+HCOO]- 895.47434 297.5
[M+CH3COO]- 909.48999 292.4
[M+Na-2H]- 871.45081 273.8
[M]+ 850.47559 301.3
[M]- 850.47669 301.3
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.