CID 53481896

Pgp(18:3n3/16:1n7)

Structural Information

Molecular Formula
C40H72O13P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O
InChI
InChI=1S/C40H72O13P2/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/h5,7,11,13-14,16-18,37-38,41H,3-4,6,8-10,12,15,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b7-5-,13-11-,16-14-,18-17-/t37-,38+/m0/s1
InChIKey
LCYRMJJWUBDAOB-NJXCWUJZSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4448 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.45208 293.8
[M+Na]+ 845.43402 291.3
[M-H]- 821.43752 290.4
[M+NH4]+ 840.47862 301.3
[M+K]+ 861.40796 293.3
[M+H-H2O]+ 805.44206 274.1
[M+HCOO]- 867.44300 292.0
[M+CH3COO]- 881.45865 287.3
[M+Na-2H]- 843.41947 268.2
[M]+ 822.44425 294.5
[M]- 822.44535 294.5
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.