CID 53481894

Pgp(18:3(6z,9z,12z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C46H74O13P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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/C46H74O13P2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-46(49)59-44(42-58-61(53,54)57-40-43(47)39-56-60(50,51)52)41-55-45(48)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43-44,47H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-,44+/m0/s1
InChIKey
RZQQCNACPLEEFI-LUUFVBKHSA-N
Compound name
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

896.46045 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.46773 304.6
[M+Na]+ 919.44967 304.2
[M-H]- 895.45317 303.1
[M+NH4]+ 914.49427 313.7
[M+K]+ 935.42361 306.2
[M+H-H2O]+ 879.45771 284.7
[M+HCOO]- 941.45865 304.6
[M+CH3COO]- 955.47430 296.8
[M+Na-2H]- 917.43512 279.2
[M]+ 896.45990 305.7
[M]- 896.46100 305.7
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.