CID 475105

Chembl408112

Structural Information

Molecular Formula
C35H37F3O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3C(F)(F)F)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H37F3O11/c1-28(2)23(46-27(43)34-14-12-32(8,25(41)49-34)30(34,5)6)22(45-26(42)33-13-11-31(7,24(40)48-33)29(33,3)4)20-18(47-28)10-9-16-17(35(36,37)38)15-19(39)44-21(16)20/h9-10,15,22-23H,11-14H2,1-8H3/t22-,23-,31?,32?,33?,34?/m1/s1
InChIKey
PREFQNOZLOTSAZ-MRAUNTDJSA-N
Compound name
[(9R,10R)-8,8-dimethyl-2-oxo-4-(trifluoromethyl)-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

690.2288 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.23608 235.9
[M+Na]+ 713.21802 240.2
[M-H]- 689.22152 241.4
[M+NH4]+ 708.26262 239.6
[M+K]+ 729.19196 239.6
[M+H-H2O]+ 673.22606 230.8
[M+HCOO]- 735.22700 241.5
[M+CH3COO]- 749.24265 272.6
[M+Na-2H]- 711.20347 246.5
[M]+ 690.22825 245.2
[M]- 690.22935 245.2
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.