CID 131781603

Cl(i-13:0/i-24:0/i-21:0/a-25:0)[rac]

Structural Information

Molecular Formula
C92H180O17P2
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)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)O
InChI
InChI=1S/C92H180O17P2/c1-9-85(8)71-63-55-47-39-33-27-21-15-11-13-17-23-30-36-42-50-58-66-74-91(96)108-87(78-102-89(94)72-64-56-48-40-34-28-24-18-20-26-32-38-45-53-61-69-83(4)5)80-106-110(98,99)104-76-86(93)77-105-111(100,101)107-81-88(79-103-90(95)73-65-57-51-43-46-54-62-70-84(6)7)109-92(97)75-67-59-49-41-35-29-22-16-12-10-14-19-25-31-37-44-52-60-68-82(2)3/h82-88,93H,9-81H2,1-8H3,(H,98,99)(H,100,101)/t85?,86?,87-,88-/m1/s1
InChIKey
MJBAXKQMHVKJME-CQVVXLASSA-N
Compound name
[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-(11-methyldodecanoyloxy)-2-(22-methyltricosanoyloxy)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

1619.2695 Da
Monoisotopic Mass

35.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1620.2768 466.2
[M+Na]+ 1642.2587 457.9
[M-H]- 1618.2622 455.3
[M+NH4]+ 1637.3033 489.2
[M+K]+ 1658.2327 482.7
[M+H-H2O]+ 1602.2668 449.7
[M+HCOO]- 1664.2677 429.1
[M+CH3COO]- 1678.2834 397.2
[M+Na-2H]- 1640.2442 427.6
[M]+ 1619.2690 500.0
[M]- 1619.2700 500.0
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.