CID 511347

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

Structural Information

Molecular Formula
C41H44O10S
SMILES
CC1=C(C(=S)OC2=C1C=CC3=C2[C@H]([C@H](C(O3)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C8=CC=CC=C8
InChI
InChI=1S/C41H44O10S/c1-21-23-15-16-24-26(27(23)46-30(52)25(21)22-13-11-10-12-14-22)28(47-33(44)40-19-17-38(8,31(42)50-40)36(40,4)5)29(35(2,3)49-24)48-34(45)41-20-18-39(9,32(43)51-41)37(41,6)7/h10-16,28-29H,17-20H2,1-9H3/t28-,29-,38?,39?,40?,41?/m1/s1
InChIKey
MRHLJTKHZBCVEY-HVXXEMIGSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-3-phenyl-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

728.2655 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.27278 234.1
[M+Na]+ 751.25472 244.4
[M-H]- 727.25822 248.1
[M+NH4]+ 746.29932 251.4
[M+K]+ 767.22866 246.8
[M+H-H2O]+ 711.26276 234.6
[M+HCOO]- 773.26370 234.5
[M+CH3COO]- 787.27935 241.9
[M+Na-2H]- 749.24017 243.7
[M]+ 728.26495 249.1
[M]- 728.26605 249.1
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.