CID 118702832

1',3'-bis-[1,2-dieicosanoyl-sn-glycero-3-phospho]-sn-glycerol

Structural Information

Molecular Formula
C89H174O17P2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)O)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C89H174O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)80-100-87(92)74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h83-85,90H,5-82H2,1-4H3,(H,95,96)(H,97,98)/t84-,85-/m1/s1
InChIKey
PSUORHOYUUZXKM-SLGWVBEESA-N
Compound name
[(2R)-3-[[3-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1577.2227 Da
Monoisotopic Mass

34.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1578.2300 461.1
[M+Na]+ 1600.2119 451.0
[M-H]- 1576.2154 445.6
[M+NH4]+ 1595.2565 478.2
[M+K]+ 1616.1859 473.2
[M+H-H2O]+ 1560.2200 442.2
[M+HCOO]- 1622.2209 434.0
[M+CH3COO]- 1636.2366 393.8
[M+Na-2H]- 1598.1974 420.3
[M]+ 1577.2222 489.9
[M]- 1577.2232 489.9
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.