CID 53481880

Pgp(18:3n6/16:0)

Structural Information

Molecular Formula
C40H74O13P2
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C40H74O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,21,23,37-38,41H,3-10,12,14-16,19-20,22,24-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,18-17-,23-21-/t37-,38+/m0/s1
InChIKey
GUCZVNAYWGSIER-WJAPAJAMSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.46045 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.46773 283.4
[M+Na]+ 847.44967 284.3
[M+NH4]+ 842.49427 291.5
[M+K]+ 863.42361 286.1
[M-H]- 823.45317 278.2
[M+Na-2H]- 845.43512 283.7
[M]+ 824.45990 283.5
[M]- 824.46100 283.5
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.