CID 6481207

[(9r,10r)-3-(cyanomethyl)-8,8-dimethyl-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
C36H39NO11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)CC#N)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C36H39NO11/c1-30(2)24(45-29(42)36-15-13-34(8,27(40)48-36)32(36,5)6)23(44-28(41)35-14-12-33(7,26(39)47-35)31(35,3)4)21-20(46-30)10-9-18-17-19(11-16-37)25(38)43-22(18)21/h9-10,17,23-24H,11-15H2,1-8H3/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
JAZMCNGXOIDKCU-QYWJQYFGSA-N
Compound name
[(9R,10R)-3-(cyanomethyl)-8,8-dimethyl-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

661.2523 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.25958 248.1
[M+Na]+ 684.24152 250.2
[M-H]- 660.24502 246.7
[M+NH4]+ 679.28612 249.4
[M+K]+ 700.21546 250.5
[M+H-H2O]+ 644.24956 215.4
[M+HCOO]- 706.25050 251.0
[M+CH3COO]- 720.26615 254.2
[M+Na-2H]- 682.22697 256.9
[M]+ 661.25175 255.8
[M]- 661.25285 255.8
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.