CID 6481212

[(9r,10r)-3-chloro-5-methoxy-4,8,8-trimethyl-2-oxo-9-(1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carbonyl)oxy-9,10-dihydropyrano[2,3-h]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C36H41ClO12
SMILES
CC1=C(C(=O)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)Cl
InChI
InChI=1S/C36H41ClO12/c1-16-19-17(43-10)15-18-20(22(19)44-25(38)21(16)37)23(45-28(41)35-13-11-33(8,26(39)48-35)31(35,4)5)24(30(2,3)47-18)46-29(42)36-14-12-34(9,27(40)49-36)32(36,6)7/h15,23-24H,11-14H2,1-10H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
GQCROTAAYOULKR-QYWJQYFGSA-N
Compound name
[(9R,10R)-3-chloro-5-methoxy-4,8,8-trimethyl-2-oxo-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

700.22864 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.23592 217.9
[M+Na]+ 723.21786 222.4
[M-H]- 699.22136 223.5
[M+NH4]+ 718.26246 222.0
[M+K]+ 739.19180 222.2
[M+H-H2O]+ 683.22590 214.6
[M+HCOO]- 745.22684 224.2
[M+CH3COO]- 759.24249 228.3
[M+Na-2H]- 721.20331 231.4
[M]+ 700.22809 227.6
[M]- 700.22919 227.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.