CID 478731

Chembl268653

Structural Information

Molecular Formula
C36H43NO10
SMILES
CC1=C(C(=O)NC2=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
InChI
InChI=1S/C36H43NO10/c1-17-18(2)25(38)37-22-19(17)11-12-20-21(22)23(43-28(41)35-15-13-33(9,26(39)46-35)31(35,5)6)24(30(3,4)45-20)44-29(42)36-16-14-34(10,27(40)47-36)32(36,7)8/h11-12,23-24H,13-16H2,1-10H3,(H,37,38)/t23-,24-,33?,34?,35?,36?/m1/s1
InChIKey
ASKPTLJBMCNNKG-QYWJQYFGSA-N
Compound name
[(9R,10R)-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-dihydro-1H-pyrano[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

649.2887 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.29598 224.2
[M+Na]+ 672.27792 235.1
[M-H]- 648.28142 233.8
[M+NH4]+ 667.32252 243.9
[M+K]+ 688.25186 234.1
[M+H-H2O]+ 632.28596 224.2
[M+HCOO]- 694.28690 226.1
[M+CH3COO]- 708.30255 238.0
[M+Na-2H]- 670.26337 237.2
[M]+ 649.28815 238.1
[M]- 649.28925 238.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.