CID 511342

5-methyl-3',4'-di-o-(-)-camphanoyl-(+)-cis-khelthiolactone

Structural Information

Molecular Formula
C35H40O10S
SMILES
CC1=CC2=C([C@H]([C@H](C(O2)(C)C)OC(=O)C34CCC(C3(C)C)(C(=O)O4)C)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)C7=C1C=CC(=S)O7
InChI
InChI=1S/C35H40O10S/c1-17-16-19-21(22-18(17)10-11-20(46)40-22)23(41-27(38)34-14-12-32(8,25(36)44-34)30(34,4)5)24(29(2,3)43-19)42-28(39)35-15-13-33(9,26(37)45-35)31(35,6)7/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
JLCCMVCVYWJYMG-QFSSIGTRSA-N
Compound name
[(9R,10R)-5,8,8-trimethyl-2-sulfanylidene-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-10-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.2342 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.24148 218.5
[M+Na]+ 675.22342 229.4
[M-H]- 651.22692 229.7
[M+NH4]+ 670.26802 239.1
[M+K]+ 691.19736 231.1
[M+H-H2O]+ 635.23146 221.9
[M+HCOO]- 697.23240 219.3
[M+CH3COO]- 711.24805 227.5
[M+Na-2H]- 673.20887 223.0
[M]+ 652.23365 235.7
[M]- 652.23475 235.7
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.