CID 478730

Chembl6396

Structural Information

Molecular Formula
C35H41NO10
SMILES
CC1=CC(=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
InChI
InChI=1S/C35H41NO10/c1-17-16-20(37)36-22-18(17)10-11-19-21(22)23(42-27(40)34-14-12-32(8,25(38)45-34)30(34,4)5)24(29(2,3)44-19)43-28(41)35-15-13-33(9,26(39)46-35)31(35,6)7/h10-11,16,23-24H,12-15H2,1-9H3,(H,36,37)/t23-,24-,32?,33?,34?,35?/m1/s1
InChIKey
QUNWSCRURXSLAV-QFSSIGTRSA-N
Compound name
[(9R,10R)-4,8,8-trimethyl-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

635.2731 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.28038 222.5
[M+Na]+ 658.26232 233.2
[M-H]- 634.26582 232.1
[M+NH4]+ 653.30692 242.5
[M+K]+ 674.23626 232.2
[M+H-H2O]+ 618.27036 221.9
[M+HCOO]- 680.27130 224.8
[M+CH3COO]- 694.28695 230.5
[M+Na-2H]- 656.24777 234.8
[M]+ 635.27255 234.7
[M]- 635.27365 234.7
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.