CID 52927028

1-(13z,16z-docosadienoyl)-2-(9z-hexadecenoyl)-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

Molecular Formula
C44H81O10P
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](CO)O
InChI
InChI=1S/C44H81O10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-43(47)51-39-42(40-53-55(49,50)52-38-41(46)37-45)54-44(48)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h11,13-14,16-18,41-42,45-46H,3-10,12,15,19-40H2,1-2H3,(H,49,50)/b13-11-,16-14-,18-17-/t41-,42+/m0/s1
InChIKey
QVHVKCWILSEEOF-XPKSPGNXSA-N
Compound name
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.55676 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.56404 290.5
[M+Na]+ 823.54598 290.3
[M-H]- 799.54948 281.5
[M+NH4]+ 818.59058 295.9
[M+K]+ 839.51992 294.3
[M+H-H2O]+ 783.55402 280.0
[M+HCOO]- 845.55496 287.2
[M+CH3COO]- 859.57061 290.0
[M+Na-2H]- 821.53143 267.3
[M]+ 800.55621 289.3
[M]- 800.55731 289.3
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.