CID 3009442

Chembl330914

Structural Information

Molecular Formula
C35H40O10S
SMILES
CC1=CC(=O)SC2=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
InChI
InChI=1S/C35H40O10S/c1-17-16-20(36)46-23-18(17)10-11-19-21(23)22(41-27(39)34-14-12-32(8,25(37)44-34)30(34,4)5)24(29(2,3)43-19)42-28(40)35-15-13-33(9,26(38)45-35)31(35,6)7/h10-11,16,22,24H,12-15H2,1-9H3/t22-,24-,32?,33?,34?,35?/m1/s1
InChIKey
JHTJKJFLURIYPO-YYKAVSMDSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydrothiopyrano[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

652.2342 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.24148 221.0
[M+Na]+ 675.22342 231.5
[M-H]- 651.22692 231.5
[M+NH4]+ 670.26802 242.7
[M+K]+ 691.19736 232.3
[M+H-H2O]+ 635.23146 223.5
[M+HCOO]- 697.23240 222.4
[M+CH3COO]- 711.24805 229.7
[M+Na-2H]- 673.20887 225.3
[M]+ 652.23365 237.8
[M]- 652.23475 237.8
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.