CID 171040021

Dtxsid601019622

Structural Information

Molecular Formula
C45H48O10S
SMILES
CCS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OC(CC4CCCCC4)C(=O)OCC5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C45H48O10S/c1-2-56-45-40(55-43(48)35-26-16-7-17-27-35)39(52-36(28-31-18-8-3-9-19-31)44(49)50-29-32-20-10-4-11-21-32)38(54-42(47)34-24-14-6-15-25-34)37(53-45)30-51-41(46)33-22-12-5-13-23-33/h4-7,10-17,20-27,31,36-40,45H,2-3,8-9,18-19,28-30H2,1H3/t36?,37-,38+,39+,40-,45+/m1/s1
InChIKey
YYYMOUZAOSPUSU-KHRNOHFRSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-4-(3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl)oxy-6-ethylsulfanyloxan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.2968 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.30408 278.1
[M+Na]+ 803.28602 269.7
[M-H]- 779.28952 290.7
[M+NH4]+ 798.33062 267.9
[M+K]+ 819.25996 270.7
[M+H-H2O]+ 763.29406 262.8
[M+HCOO]- 825.29500 279.7
[M+CH3COO]- 839.31065 284.9
[M+Na-2H]- 801.27147 269.0
[M]+ 780.29625 279.0
[M]- 780.29735 279.0
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.