CID 53481866

Pgp(18:2n6/16:1n7)

Structural Information

Molecular Formula
C40H74O13P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/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/h11,13-14,16-18,37-38,41H,3-10,12,15,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b13-11-,16-14-,18-17-/t37-,38+/m0/s1
InChIKey
XLRFRJZRARNRDD-IEVJMAIKSA-N
Compound name
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

824.46045 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.46773 295.6
[M+Na]+ 847.44967 292.5
[M-H]- 823.45317 291.4
[M+NH4]+ 842.49427 302.8
[M+K]+ 863.42361 295.0
[M+H-H2O]+ 807.45771 275.8
[M+HCOO]- 869.45865 293.0
[M+CH3COO]- 883.47430 288.5
[M+Na-2H]- 845.43512 269.6
[M]+ 824.45990 296.5
[M]- 824.46100 296.5
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.