CID 131780946

Cl(a-13:0/i-22:0/a-21:0/a-21:0)[rac]

Structural Information

Molecular Formula
C86H168O17P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
InChI
InChI=1S/C86H168O17P2/c1-9-77(6)63-55-47-39-33-27-21-16-18-23-29-35-41-50-58-66-83(88)96-72-81(102-85(90)68-61-53-43-37-31-25-19-17-22-28-34-40-48-56-64-78(7)10-2)74-100-104(92,93)98-70-80(87)71-99-105(94,95)101-75-82(73-97-84(89)67-59-51-45-44-49-57-65-79(8)11-3)103-86(91)69-60-52-42-36-30-24-15-13-12-14-20-26-32-38-46-54-62-76(4)5/h76-82,87H,9-75H2,1-8H3,(H,92,93)(H,94,95)/t77?,78?,79?,80-,81-,82-/m1/s1
InChIKey
MJZHDHAYUSXBIJ-JGCICQISSA-N
Compound name
[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(18-methylicosanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1535.1757 Da
Monoisotopic Mass

32.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1536.1830 453.4
[M+Na]+ 1558.1649 445.7
[M-H]- 1534.1684 444.4
[M+NH4]+ 1553.2095 476.2
[M+K]+ 1574.1389 468.5
[M+H-H2O]+ 1518.1730 436.8
[M+HCOO]- 1580.1739 417.8
[M+CH3COO]- 1594.1896 388.8
[M+Na-2H]- 1556.1504 416.0
[M]+ 1535.1752 484.0
[M]- 1535.1762 484.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.