CID 6481205

[(9r,10r)-3-(cyanomethyl)-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
C38H43NO12
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)CC#N
InChI
InChI=1S/C38H43NO12/c1-18-19(11-16-39)27(40)46-24-22(18)20(45-10)17-21-23(24)25(47-30(43)37-14-12-35(8,28(41)50-37)33(37,4)5)26(32(2,3)49-21)48-31(44)38-15-13-36(9,29(42)51-38)34(38,6)7/h17,25-26H,11-15H2,1-10H3/t25-,26-,35?,36?,37?,38?/m1/s1
InChIKey
BHRCTGOSXJETOT-QYPIKLKCSA-N
Compound name
[(9R,10R)-3-(cyanomethyl)-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

705.2785 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.28578 251.8
[M+Na]+ 728.26772 254.2
[M-H]- 704.27122 250.6
[M+NH4]+ 723.31232 253.3
[M+K]+ 744.24166 253.6
[M+H-H2O]+ 688.27576 246.3
[M+HCOO]- 750.27670 254.8
[M+CH3COO]- 764.29235 257.9
[M+Na-2H]- 726.25317 261.6
[M]+ 705.27795 259.8
[M]- 705.27905 259.8
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.