CID 3011175

Chembl359975

Structural Information

Molecular Formula
C40H50O11
SMILES
CCC1=CC(=O)C2=CC(=C3C(=C2O1)[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(C)(C)C
InChI
InChI=1S/C40H50O11/c1-13-20-18-23(41)21-19-22(33(2,3)4)26-24(25(21)46-20)27(47-31(44)39-16-14-37(11,29(42)50-39)35(39,7)8)28(34(5,6)49-26)48-32(45)40-17-15-38(12,30(43)51-40)36(40,9)10/h18-19,27-28H,13-17H2,1-12H3/t27-,28-,37?,38?,39?,40?/m1/s1
InChIKey
ZCBYRAMPJJUXJH-XPSNZWPJSA-N
Compound name
[(9R,10R)-6-tert-butyl-2-ethyl-8,8-dimethyl-4-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-f]chromen-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

2
References

0
Patents

706.3353 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.34258 235.9
[M+Na]+ 729.32452 240.7
[M-H]- 705.32802 241.8
[M+NH4]+ 724.36912 239.9
[M+K]+ 745.29846 239.4
[M+H-H2O]+ 689.33256 231.2
[M+HCOO]- 751.33350 241.8
[M+CH3COO]- 765.34915 245.5
[M+Na-2H]- 727.30997 247.9
[M]+ 706.33475 246.4
[M]- 706.33585 246.4
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.