CID 164512831

Cosmelike sa-10

Structural Information

Molecular Formula
C90H164O18
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C)O)COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)CCCCCCCCCCCCCCCCC
InChI
InChI=1S/C90H164O18/c1-8-12-16-20-24-28-32-36-40-44-48-52-56-60-64-68-80(94)99-72-78-84(106-83(97)71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-4)86(103-76(6)92)87(104-77(7)93)89(105-78)108-90(74-101-82(96)70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-3)88(98)85(102-75(5)91)79(107-90)73-100-81(95)69-65-61-57-53-49-45-41-37-33-29-25-21-17-13-9-2/h78-79,84-89,98H,8-74H2,1-7H3/t78-,79-,84-,85-,86+,87-,88+,89-,90+/m1/s1
InChIKey
NPOHWTINVIXUOE-DWVCGSFMSA-N
Compound name
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(octadecanoyloxymethyl)oxolan-2-yl]oxy-3-octadecanoyloxyoxan-2-yl]methyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1533.1918 Da
Monoisotopic Mass

32.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1534.1991 433.5
[M+Na]+ 1556.1810 425.6
[M+NH4]+ 1551.2256 437.4
[M+K]+ 1572.1550 437.5
[M-H]- 1532.1845 419.5
[M+Na-2H]- 1554.1665 420.1
[M]+ 1533.1913 431.4
[M]- 1533.1923 431.4
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.