CID 511343

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

Structural Information

Molecular Formula
C35H40O11S
SMILES
CC1([C@@H]([C@@H](C2=C3C(=C(C=C2O1)OC)C=CC(=S)O3)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H40O11S/c1-29(2)24(43-28(39)35-15-13-33(8,26(37)46-35)31(35,5)6)23(42-27(38)34-14-12-32(7,25(36)45-34)30(34,3)4)21-19(44-29)16-18(40-9)17-10-11-20(47)41-22(17)21/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
KRXDWJOVYUMPMP-QFSSIGTRSA-N
Compound name
[(9R,10R)-5-methoxy-8,8-dimethyl-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

668.2291 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.23638 220.3
[M+Na]+ 691.21832 230.5
[M-H]- 667.22182 231.2
[M+NH4]+ 686.26292 240.0
[M+K]+ 707.19226 233.3
[M+H-H2O]+ 651.22636 224.0
[M+HCOO]- 713.22730 221.1
[M+CH3COO]- 727.24295 229.0
[M+Na-2H]- 689.20377 226.9
[M]+ 668.22855 238.8
[M]- 668.22965 238.8
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.