CID 131781669

Cl(i-13:0/i-24:0/i-24:0/a-21:0)[rac]

Structural Information

Molecular Formula
C91H178O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C91H178O17P2/c1-9-84(8)70-62-54-46-38-32-26-22-23-29-35-41-49-58-66-74-90(95)107-86(77-101-88(93)71-63-55-47-39-33-27-20-16-12-10-14-18-24-30-36-43-51-59-67-81(2)3)79-105-109(97,98)103-75-85(92)76-104-110(99,100)106-80-87(78-102-89(94)72-64-56-50-42-45-53-61-69-83(6)7)108-91(96)73-65-57-48-40-34-28-21-17-13-11-15-19-25-31-37-44-52-60-68-82(4)5/h81-87,92H,9-80H2,1-8H3,(H,97,98)(H,99,100)/t84?,85?,86-,87-/m1/s1
InChIKey
LEKLEUNECCFOKG-VPBMPANYSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(22-methyltricosanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(18-methylicosanoyloxy)propyl] 22-methyltricosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1605.2539 Da
Monoisotopic Mass

34.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1606.2612 464.1
[M+Na]+ 1628.2431 455.9
[M-H]- 1604.2466 453.5
[M+NH4]+ 1623.2877 487.1
[M+K]+ 1644.2171 480.4
[M+H-H2O]+ 1588.2512 447.6
[M+HCOO]- 1650.2521 427.3
[M+CH3COO]- 1664.2678 395.8
[M+Na-2H]- 1626.2286 425.7
[M]+ 1605.2534 497.4
[M]- 1605.2544 497.4
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.