CID 131795391

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

Structural Information

Molecular Formula
C88H172O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C88H172O17P2/c1-9-81(8)67-59-51-42-36-30-24-18-12-10-11-13-19-26-32-38-44-54-62-70-87(92)104-83(74-98-85(90)68-60-52-43-37-31-25-20-14-16-22-28-34-40-48-56-64-78(2)3)76-102-106(94,95)100-72-82(89)73-101-107(96,97)103-77-84(75-99-86(91)69-61-53-47-46-50-58-66-80(6)7)105-88(93)71-63-55-45-39-33-27-21-15-17-23-29-35-41-49-57-65-79(4)5/h78-84,89H,9-77H2,1-8H3,(H,94,95)(H,96,97)/t81?,82?,83-,84-/m1/s1
InChIKey
CCKCWKHWTYDCBJ-OTVSEQFTSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(19-methylicosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(19-methylicosanoyloxy)propan-2-yl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1563.207 Da
Monoisotopic Mass

33.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1564.2143 457.8
[M+Na]+ 1586.1962 449.9
[M-H]- 1562.1997 448.1
[M+NH4]+ 1581.2408 480.6
[M+K]+ 1602.1702 473.3
[M+H-H2O]+ 1546.2043 441.2
[M+HCOO]- 1608.2052 421.7
[M+CH3COO]- 1622.2209 391.7
[M+Na-2H]- 1584.1817 419.9
[M]+ 1563.2065 489.4
[M]- 1563.2075 489.4
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.