CID 511345

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

Structural Information

Molecular Formula
C36H42O11S
SMILES
CC1=CC(=S)OC2=C3[C@H]([C@H](C(OC3=CC(=C12)OC)(C)C)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C
InChI
InChI=1S/C36H42O11S/c1-17-15-20(48)42-23-21(17)18(41-10)16-19-22(23)24(43-28(39)35-13-11-33(8,26(37)46-35)31(35,4)5)25(30(2,3)45-19)44-29(40)36-14-12-34(9,27(38)47-36)32(36,6)7/h15-16,24-25H,11-14H2,1-10H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
BNCLFZMZDOSDQU-YVGZAEJESA-N
Compound name
[(9R,10R)-5-methoxy-4,8,8-trimethyl-2-sulfanylidene-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-h]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

682.2448 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.25208 221.7
[M+Na]+ 705.23402 221.0
[M-H]- 681.23752 232.7
[M+NH4]+ 700.27862 241.1
[M+K]+ 721.20796 234.8
[M+H-H2O]+ 665.24206 225.9
[M+HCOO]- 727.24300 222.1
[M+CH3COO]- 741.25865 226.2
[M+Na-2H]- 703.21947 228.8
[M]+ 682.24425 229.2
[M]- 682.24535 229.2
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.