CID 478729

Chembl6758

Structural Information

Molecular Formula
C40H49NO12
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)OC(C)(C)C
InChI
InChI=1S/C40H49NO12/c1-20-19-23(42)41(32(47)53-33(2,3)4)25-21(20)13-14-22-24(25)26(48-30(45)39-17-15-37(11,28(43)51-39)35(39,7)8)27(34(5,6)50-22)49-31(46)40-18-16-38(12,29(44)52-40)36(40,9)10/h13-14,19,26-27H,15-18H2,1-12H3/t26-,27-,37?,38?,39?,40?/m1/s1
InChIKey
SEHKMSRRJOLHJA-CFOKTJJSSA-N
Compound name
tert-butyl (9R,10R)-4,8,8-trimethyl-2-oxo-9,10-bis[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy]-9,10-dihydropyrano[2,3-h]quinoline-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

735.3255 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.33278 236.7
[M+Na]+ 758.31472 241.7
[M-H]- 734.31822 241.7
[M+NH4]+ 753.35932 240.3
[M+K]+ 774.28866 237.6
[M+H-H2O]+ 718.32276 229.5
[M+HCOO]- 780.32370 242.1
[M+CH3COO]- 794.33935 245.8
[M+Na-2H]- 756.30017 245.8
[M]+ 735.32495 247.6
[M]- 735.32605 247.6
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.