CID 6481213

[(9r,10r)-3-fluoro-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
C36H41FO12
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)F
InChI
InChI=1S/C36H41FO12/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
MOCGASKBVRLKOW-QYWJQYFGSA-N
Compound name
[(9R,10R)-3-fluoro-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

684.2582 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.26548 230.4
[M+Na]+ 707.24742 234.6
[M-H]- 683.25092 235.8
[M+NH4]+ 702.29202 234.2
[M+K]+ 723.22136 234.3
[M+H-H2O]+ 667.25546 226.6
[M+HCOO]- 729.25640 236.2
[M+CH3COO]- 743.27205 240.0
[M+Na-2H]- 705.23287 242.5
[M]+ 684.25765 239.9
[M]- 684.25875 239.9
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.