CID 482764

Chembl161576

Structural Information

Molecular Formula
C36H42O11
SMILES
CC1=CC2=C(C3=C1OC([C@@H]([C@@H]3OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)(C)C)OC(=O)C=C2C
InChI
InChI=1S/C36H42O11/c1-17-16-20(37)42-23-19(17)15-18(2)22-21(23)24(43-28(40)35-13-11-33(9,26(38)46-35)31(35,5)6)25(30(3,4)45-22)44-29(41)36-14-12-34(10,27(39)47-36)32(36,7)8/h15-16,24-25H,11-14H2,1-10H3/t24-,25-,33?,34?,35?,36?/m1/s1
InChIKey
PNUIQIOXAHFHBY-YVGZAEJESA-N
Compound name
[(9R,10R)-4,6,8,8-tetramethyl-2-oxo-9-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxy-9,10-dihydropyrano[2,3-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

650.2727 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.27998 219.3
[M+Na]+ 673.26192 231.1
[M-H]- 649.26542 231.5
[M+NH4]+ 668.30652 239.4
[M+K]+ 689.23586 231.6
[M+H-H2O]+ 633.26996 221.1
[M+HCOO]- 695.27090 222.9
[M+CH3COO]- 709.28655 236.6
[M+Na-2H]- 671.24737 238.7
[M]+ 650.27215 236.6
[M]- 650.27325 236.6
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.