CID 6481200

[(9r,10r)-5-methoxy-3,4,8,8-tetramethyl-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
C37H44O12
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)C
InChI
InChI=1S/C37H44O12/c1-17-18(2)26(38)44-23-21(17)19(43-11)16-20-22(23)24(45-29(41)36-14-12-34(9,27(39)48-36)32(36,5)6)25(31(3,4)47-20)46-30(42)37-15-13-35(10,28(40)49-37)33(37,7)8/h16,24-25H,12-15H2,1-11H3/t24-,25-,34?,35?,36?,37?/m1/s1
InChIKey
FDDGKVMNMYVRMO-QBCRKNNNSA-N
Compound name
[(9R,10R)-5-methoxy-3,4,8,8-tetramethyl-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

680.28326 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.29054 229.3
[M+Na]+ 703.27248 233.5
[M-H]- 679.27598 234.7
[M+NH4]+ 698.31708 233.2
[M+K]+ 719.24642 233.2
[M+H-H2O]+ 663.28052 225.6
[M+HCOO]- 725.28146 235.1
[M+CH3COO]- 739.29711 239.0
[M+Na-2H]- 701.25793 241.6
[M]+ 680.28271 239.0
[M]- 680.28381 239.0
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.