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
2
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 440.9
[M+Na]+ 1556.1810 442.8
[M-H]- 1532.1845 434.7
[M+NH4]+ 1551.2256 464.8
[M+K]+ 1572.1550 460.0
[M+H-H2O]+ 1516.1891 447.2
[M+HCOO]- 1578.1900 433.6
[M+CH3COO]- 1592.2057 399.5
[M+Na-2H]- 1554.1665 409.6
[M]+ 1533.1913 465.2
[M]- 1533.1923 465.2
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.