CID 131782698

Cl(i-13:0/18:2(9z,11z)/a-25:0/a-25:0)[rac]

Structural Information

Molecular Formula
C90H172O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)O
InChI
InChI=1S/C90H172O17P2/c1-8-11-12-13-14-15-16-17-26-34-39-44-51-59-66-73-90(95)107-86(78-101-88(93)72-65-58-53-46-47-54-61-68-81(4)5)80-105-109(98,99)103-76-84(91)75-102-108(96,97)104-79-85(106-89(94)74-67-60-52-45-40-35-30-25-21-19-23-28-32-37-42-49-56-63-70-83(7)10-3)77-100-87(92)71-64-57-50-43-38-33-29-24-20-18-22-27-31-36-41-48-55-62-69-82(6)9-2/h15-17,26,81-86,91H,8-14,18-25,27-80H2,1-7H3,(H,96,97)(H,98,99)/b16-15-,26-17-/t82?,83?,84?,85-,86-/m1/s1
InChIKey
LTYLBCDJWUOJCK-IBDWIAQCSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(22-methyltetracosanoyloxy)propyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1587.207 Da
Monoisotopic Mass

33.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1588.2143 458.7
[M+Na]+ 1610.1962 451.2
[M-H]- 1586.1997 448.6
[M+NH4]+ 1605.2408 480.7
[M+K]+ 1626.1702 474.0
[M+H-H2O]+ 1570.2043 441.7
[M+HCOO]- 1632.2052 425.9
[M+CH3COO]- 1646.2209 394.0
[M+Na-2H]- 1608.1817 420.7
[M]+ 1587.2065 490.2
[M]- 1587.2075 490.2
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.