CID 53481820

Pgp(16:1n7/22:6n3)

Structural Information

Molecular Formula
C44H74O13P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C44H74O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(47)57-42(40-56-59(51,52)55-38-41(45)37-54-58(48,49)50)39-53-43(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24,26,30,32,41-42,45H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-40H2,1-2H3,(H,51,52)(H2,48,49,50)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t41-,42+/m0/s1
InChIKey
RYPDXCMWYJTYPM-BHJRESQJSA-N
Compound name
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

872.46045 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.46773 301.4
[M+Na]+ 895.44967 300.1
[M-H]- 871.45317 299.0
[M+NH4]+ 890.49427 309.8
[M+K]+ 911.42361 302.3
[M+H-H2O]+ 855.45771 281.5
[M+HCOO]- 917.45865 300.5
[M+CH3COO]- 931.47430 294.1
[M+Na-2H]- 893.43512 275.8
[M]+ 872.45990 302.4
[M]- 872.46100 302.4
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.