CID 511346

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

Structural Information

Molecular Formula
C36H42O10S
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)C
InChI
InChI=1S/C36H42O10S/c1-17-18(2)25(47)41-22-19(17)11-12-20-21(22)23(42-28(39)35-15-13-33(9,26(37)45-35)31(35,5)6)24(30(3,4)44-20)43-29(40)36-16-14-34(10,27(38)46-36)32(36,7)8/h11-12,23-24H,13-16H2,1-10H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
HPKQLJQSWTYTNA-QYWJQYFGSA-N
Compound name
[(9R,10R)-3,4,8,8-tetramethyl-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

666.2499 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.25718 219.9
[M+Na]+ 689.23912 230.9
[M-H]- 665.24262 231.0
[M+NH4]+ 684.28372 240.1
[M+K]+ 705.21306 232.6
[M+H-H2O]+ 649.24716 223.7
[M+HCOO]- 711.24810 220.3
[M+CH3COO]- 725.26375 228.8
[M+Na-2H]- 687.22457 228.0
[M]+ 666.24935 237.7
[M]- 666.25045 237.7
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.