CID 511349

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

Structural Information

Molecular Formula
C41H51NO11
SMILES
CC1=C(C(=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)C
InChI
InChI=1S/C41H51NO11/c1-20-21(2)28(43)42(29(44)34(3,4)5)25-22(20)14-15-23-24(25)26(49-32(47)40-18-16-38(12,30(45)52-40)36(40,8)9)27(35(6,7)51-23)50-33(48)41-19-17-39(13,31(46)53-41)37(41,10)11/h14-15,26-27H,16-19H2,1-13H3/t26-,27-,38?,39?,40?,41?/m1/s1
InChIKey
FHMJXRZINOUWIP-YYHJSSRUSA-N
Compound name
[(9R,10R)-1-(2,2-dimethylpropanoyl)-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]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

733.3462 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.35348 237.3
[M+Na]+ 756.33542 242.9
[M-H]- 732.33892 242.7
[M+NH4]+ 751.38002 241.2
[M+K]+ 772.30936 238.2
[M+H-H2O]+ 716.34346 230.4
[M+HCOO]- 778.34440 243.0
[M+CH3COO]- 792.36005 246.6
[M+Na-2H]- 754.32087 247.3
[M]+ 733.34565 249.4
[M]- 733.34675 249.4
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.