CID 118702111

Cl(1'-[18:0/18:1(9z)],3'-[20:0/16:0])

Structural Information

Molecular Formula
C81H156O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C81H156O17P2/c1-5-9-13-17-21-25-29-33-36-37-40-43-46-50-54-58-62-66-79(84)92-71-76(97-80(85)67-63-59-55-51-47-41-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(98-81(86)68-64-60-56-52-48-44-39-35-31-27-23-19-15-11-7-3)72-91-78(83)65-61-57-53-49-45-42-38-34-30-26-22-18-14-10-6-2/h35,39,75-77,82H,5-34,36-38,40-74H2,1-4H3,(H,87,88)(H,89,90)/b39-35-/t75-,76+,77+/m0/s1
InChIKey
LAMGECSGPKTKRM-QNVABXLKSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1463.0818 Da
Monoisotopic Mass

29.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1464.0891 441.3
[M+Na]+ 1486.0710 432.6
[M-H]- 1462.0745 429.2
[M+NH4]+ 1481.1156 458.4
[M+K]+ 1502.0450 451.6
[M+H-H2O]+ 1446.0791 422.5
[M+HCOO]- 1508.0800 417.2
[M+CH3COO]- 1522.0957 381.2
[M+Na-2H]- 1484.0565 402.6
[M]+ 1463.0813 465.9
[M]- 1463.0823 465.9
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.