CID 131796102

Cl(i-12:0/i-24:0/a-25:0/18:2(9z,11z))[rac]

Structural Information

Molecular Formula
C88H168O17P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C88H168O17P2/c1-8-10-11-12-13-14-15-16-25-33-38-43-48-57-64-71-87(92)104-83(75-98-85(90)69-62-55-47-42-37-32-28-23-20-18-22-27-31-36-41-46-54-61-68-81(7)9-2)77-102-106(94,95)100-73-82(89)74-101-107(96,97)103-78-84(76-99-86(91)70-63-56-51-50-53-60-67-80(5)6)105-88(93)72-65-58-49-44-39-34-29-24-19-17-21-26-30-35-40-45-52-59-66-79(3)4/h14-16,25,79-84,89H,8-13,17-24,26-78H2,1-7H3,(H,94,95)(H,96,97)/b15-14-,25-16-/t81?,82?,83-,84-/m1/s1
InChIKey
IULLWGXFLFMBJR-MOVSUJNGSA-N
Compound name
[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(22-methyltricosanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 22-methyltetracosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1559.1757 Da
Monoisotopic Mass

32.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1560.1830 454.4
[M+Na]+ 1582.1649 447.2
[M-H]- 1558.1684 445.0
[M+NH4]+ 1577.2095 476.4
[M+K]+ 1598.1389 469.3
[M+H-H2O]+ 1542.1730 437.4
[M+HCOO]- 1604.1739 422.1
[M+CH3COO]- 1618.1896 391.1
[M+Na-2H]- 1580.1504 416.8
[M]+ 1559.1752 484.9
[M]- 1559.1762 484.9
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.