CID 52926701

1-(6z,9z,12z,15z-octadecatetraenoyl)-2-octadecanoyl-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C42H75O10P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C42H75O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(45)49-37-40(38-51-53(47,48)50-36-39(44)35-43)52-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,39-40,43-44H,3-4,6,8-10,12,14-16,18,20-22,24,26-38H2,1-2H3,(H,47,48)/b7-5-,13-11-,19-17-,25-23-/t39-,40+/m0/s1
InChIKey
MFKYPLSRTUVYGQ-IDROHZIQSA-N
Compound name
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.50977 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.51705 282.1
[M+Na]+ 793.49899 282.9
[M-H]- 769.50249 274.7
[M+NH4]+ 788.54359 287.9
[M+K]+ 809.47293 285.6
[M+H-H2O]+ 753.50703 271.9
[M+HCOO]- 815.50797 280.5
[M+CH3COO]- 829.52362 283.6
[M+Na-2H]- 791.48444 260.3
[M]+ 770.50922 280.5
[M]- 770.51032 280.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.