CID 6481214

[(9r,10r)-3-fluoro-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-f]chromen-10-yl] 1,7,7-trimethyl-2-oxo-3-oxabicyclo[2.2.1]heptane-4-carboxylate

Structural Information

Molecular Formula
C35H39FO11
SMILES
CC1=C(C(=O)OC2=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)F
InChI
InChI=1S/C35H39FO11/c1-16-17-10-11-18-19(21(17)42-24(37)20(16)36)22(43-27(40)34-14-12-32(8,25(38)46-34)30(34,4)5)23(29(2,3)45-18)44-28(41)35-15-13-33(9,26(39)47-35)31(35,6)7/h10-11,22-23H,12-15H2,1-9H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
UTTZBEQMOKRSMZ-QMYDHGACSA-N
Compound name
[(9R,10R)-3-fluoro-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-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

654.2476 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.25488 219.8
[M+Na]+ 677.23682 231.7
[M-H]- 653.24032 231.2
[M+NH4]+ 672.28142 239.8
[M+K]+ 693.21076 232.4
[M+H-H2O]+ 637.24486 220.9
[M+HCOO]- 699.24580 222.9
[M+CH3COO]- 713.26145 237.6
[M+Na-2H]- 675.22227 239.6
[M]+ 654.24705 237.6
[M]- 654.24815 237.6
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.