CID 473138

Chembl415468

Structural Information

Molecular Formula
C40H42O10S
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=S)C=C3C4=CC=CC=C4)OC(=O)C56CCC(C5(C)C)(C(=O)O6)C)OC(=O)C78CCC(C7(C)C)(C(=O)O8)C)C
InChI
InChI=1S/C40H42O10S/c1-34(2)29(47-33(44)40-19-17-38(8,31(42)50-40)36(40,5)6)28(46-32(43)39-18-16-37(7,30(41)49-39)35(39,3)4)26-24(48-34)15-14-22-23(20-25(51)45-27(22)26)21-12-10-9-11-13-21/h9-15,20,28-29H,16-19H2,1-8H3/t28-,29-,37?,38?,39?,40?/m1/s1
InChIKey
PTVBDNLBNNJTOJ-GNVNBFNNSA-N
Compound name
[(9R,10R)-8,8-dimethyl-4-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

714.2499 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.25718 232.5
[M+Na]+ 737.23912 242.7
[M-H]- 713.24262 246.4
[M+NH4]+ 732.28372 250.1
[M+K]+ 753.21306 245.0
[M+H-H2O]+ 697.24716 232.5
[M+HCOO]- 759.24810 233.3
[M+CH3COO]- 773.26375 240.4
[M+Na-2H]- 735.22457 241.9
[M]+ 714.24935 248.6
[M]- 714.25045 248.6
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.