CID 3011168

Chembl361580

Structural Information

Molecular Formula
C35H40O11
SMILES
CC1=COC2=C(C1=O)C=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
InChI
InChI=1S/C35H40O11/c1-17-16-41-22-18(21(17)36)10-11-19-20(22)23(42-27(39)34-14-12-32(8,25(37)45-34)30(34,4)5)24(29(2,3)44-19)43-28(40)35-15-13-33(9,26(38)46-35)31(35,6)7/h10-11,16,23-24H,12-15H2,1-9H3/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
BSQDSEXOQKWODR-QFSSIGTRSA-N
Compound name
[(9R,10R)-3,8,8-trimethyl-4-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

636.2571 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.26438 217.7
[M+Na]+ 659.24632 228.8
[M-H]- 635.24982 229.9
[M+NH4]+ 654.29092 238.1
[M+K]+ 675.22026 229.7
[M+H-H2O]+ 619.25436 218.9
[M+HCOO]- 681.25530 221.6
[M+CH3COO]- 695.27095 226.9
[M+Na-2H]- 657.23177 236.7
[M]+ 636.25655 232.6
[M]- 636.25765 232.6
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.