CID 477525

Chembl41477

Structural Information

Molecular Formula
C34H38O11
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC=CC3=O)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C34H38O11/c1-28(2)23(42-27(39)34-15-13-32(8,25(37)45-34)30(34,5)6)22(20-19(43-28)10-9-17-18(35)11-16-40-21(17)20)41-26(38)33-14-12-31(7,24(36)44-33)29(33,3)4/h9-11,16,22-23H,12-15H2,1-8H3/t22-,23-,31?,32?,33?,34?/m1/s1
InChIKey
MUEUNOOGRNRNLG-MRAUNTDJSA-N
Compound name
[(9R,10R)-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

622.2414 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.24868 215.9
[M+Na]+ 645.23062 226.8
[M-H]- 621.23412 228.1
[M+NH4]+ 640.27522 236.6
[M+K]+ 661.20456 227.8
[M+H-H2O]+ 605.23866 216.6
[M+HCOO]- 667.23960 220.3
[M+CH3COO]- 681.25525 225.2
[M+Na-2H]- 643.21607 234.7
[M]+ 622.24085 230.2
[M]- 622.24195 230.2
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.