CID 131796391

Cl(i-12:0/a-25:0/i-22:0/a-21:0)[rac]

Structural Information

Molecular Formula
C89H174O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C89H174O17P2/c1-9-81(7)67-59-51-42-36-30-24-18-13-11-12-14-20-27-33-39-45-55-63-72-89(94)106-85(76-100-87(92)70-62-54-48-47-50-58-66-80(5)6)78-104-108(97,98)102-74-83(90)73-101-107(95,96)103-77-84(105-88(93)71-64-56-46-40-34-28-22-21-25-31-37-43-52-60-68-82(8)10-2)75-99-86(91)69-61-53-44-38-32-26-19-16-15-17-23-29-35-41-49-57-65-79(3)4/h79-85,90H,9-78H2,1-8H3,(H,95,96)(H,97,98)/t81?,82?,83-,84-,85-/m1/s1
InChIKey
GJTHRKHQPILBIR-VLLQHTLCSA-N
Compound name
[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-(20-methylhenicosanoyloxy)-2-(18-methylicosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1577.2227 Da
Monoisotopic Mass

33.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1578.2300 459.9
[M+Na]+ 1600.2119 451.9
[M-H]- 1576.2154 449.9
[M+NH4]+ 1595.2565 482.8
[M+K]+ 1616.1859 475.7
[M+H-H2O]+ 1560.2200 443.3
[M+HCOO]- 1622.2209 423.6
[M+CH3COO]- 1636.2366 393.1
[M+Na-2H]- 1598.1974 421.9
[M]+ 1577.2222 492.1
[M]- 1577.2232 492.1
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.