CID 53481902

Pgp(18:3n3/18:3n3)

Structural Information

Molecular Formula
C42H72O13P2
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H72O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,39-40,43H,3-4,9-10,15-16,21-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-/t39-,40+/m0/s1
InChIKey
VITLGJCFKJBCGM-BIECOUIGSA-N
Compound name
[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

846.4448 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.45208 296.7
[M+Na]+ 869.43402 295.2
[M-H]- 845.43752 294.3
[M+NH4]+ 864.47862 304.9
[M+K]+ 885.40796 297.0
[M+H-H2O]+ 829.44206 277.0
[M+HCOO]- 891.44300 295.8
[M+CH3COO]- 905.45865 290.1
[M+Na-2H]- 867.41947 271.4
[M]+ 846.44425 297.5
[M]- 846.44535 297.5
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.