CID 168265267

[(1r,3r,4r,10s,11r,12s,13s,15e,17s,18r,19r,20r)-3,12,13,18-tetraacetoxy-1,10-dihydroxy-3,14,14,17-tetramethyl-11-(2-methylpropanoyloxy)-7-oxo-5-oxatricyclo[8.8.2.04,19]icos-15-en-20-yl] benzoate

Structural Information

Molecular Formula
C42H56O16
SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H]([C@@]2(CCC(=O)CO[C@@H]3[C@H]([C@H]2OC(=O)C4=CC=CC=C4)[C@@]([C@@H]1OC(=O)C)(C[C@@]3(C)OC(=O)C)O)O)OC(=O)C(C)C)OC(=O)C)OC(=O)C)(C)C
InChI
InChI=1S/C42H56O16/c1-22(2)37(48)57-36-31(53-24(4)43)35(55-26(6)45)39(8,9)18-16-23(3)32(54-25(5)44)42(51)21-40(10,58-27(7)46)33-30(42)34(41(36,50)19-17-29(47)20-52-33)56-38(49)28-14-12-11-13-15-28/h11-16,18,22-23,30-36,50-51H,17,19-21H2,1-10H3/b18-16+/t23-,30+,31-,32+,33+,34+,35+,36+,40+,41-,42+/m0/s1
InChIKey
UQWQECFINSAQGC-LJOJCEHKSA-N
Compound name
[(1R,3R,4R,10S,11R,12S,13S,15E,17S,18R,19R,20R)-3,12,13,18-tetraacetyloxy-1,10-dihydroxy-3,14,14,17-tetramethyl-11-(2-methylpropanoyloxy)-7-oxo-5-oxatricyclo[8.8.2.04,19]icos-15-en-20-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.3568 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.36408 261.1
[M+Na]+ 839.34602 256.5
[M-H]- 815.34952 258.1
[M+NH4]+ 834.39062 258.0
[M+K]+ 855.31996 255.6
[M+H-H2O]+ 799.35406 249.8
[M+HCOO]- 861.35500 257.3
[M+CH3COO]- 875.37065 256.4
[M+Na-2H]- 837.33147 254.3
[M]+ 816.35625 257.4
[M]- 816.35735 257.4
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.