CID 511348

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

Structural Information

Molecular Formula
C40H49NO11
SMILES
CC1=CC(=O)N(C2=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)C(=O)C(C)(C)C
InChI
InChI=1S/C40H49NO11/c1-20-19-23(42)41(28(43)33(2,3)4)25-21(20)13-14-22-24(25)26(48-31(46)39-17-15-37(11,29(44)51-39)35(39,7)8)27(34(5,6)50-22)49-32(47)40-18-16-38(12,30(45)52-40)36(40,9)10/h13-14,19,26-27H,15-18H2,1-12H3/t26-,27-,37?,38?,39?,40?/m1/s1
InChIKey
YUQMXLCWLWNZPP-CFOKTJJSSA-N
Compound name
[(9R,10R)-1-(2,2-dimethylpropanoyl)-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]quinolin-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

719.33057 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.33785 235.6
[M+Na]+ 742.31979 240.9
[M-H]- 718.32329 240.8
[M+NH4]+ 737.36439 239.4
[M+K]+ 758.29373 236.8
[M+H-H2O]+ 702.32783 228.4
[M+HCOO]- 764.32877 241.2
[M+CH3COO]- 778.34442 244.9
[M+Na-2H]- 740.30524 245.0
[M]+ 719.33002 247.2
[M]- 719.33112 247.2
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.