CID 486502

Chembl310254

Structural Information

Molecular Formula
C35H40O12
SMILES
CC1([C@@H]([C@@H](C2=C(O1)C=CC3=C2OC(=O)C(=C3)CO)OC(=O)C45CCC(C4(C)C)(C(=O)O5)C)OC(=O)C67CCC(C6(C)C)(C(=O)O7)C)C
InChI
InChI=1S/C35H40O12/c1-29(2)23(44-28(41)35-14-12-33(8,26(39)47-35)31(35,5)6)22(43-27(40)34-13-11-32(7,25(38)46-34)30(34,3)4)20-19(45-29)10-9-17-15-18(16-36)24(37)42-21(17)20/h9-10,15,22-23,36H,11-14,16H2,1-8H3/t22-,23-,32?,33?,34?,35?/m1/s1
InChIKey
QITYDAFRWURRDP-QMYDHGACSA-N
Compound name
[(9R,10R)-3-(hydroxymethyl)-8,8-dimethyl-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

3
References

0
Patents

652.25195 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.25923 228.0
[M+Na]+ 675.24117 231.5
[M-H]- 651.24467 232.7
[M+NH4]+ 670.28577 231.4
[M+K]+ 691.21511 232.9
[M+H-H2O]+ 635.24921 223.4
[M+HCOO]- 697.25015 233.4
[M+CH3COO]- 711.26580 237.3
[M+Na-2H]- 673.22662 238.8
[M]+ 652.25140 236.5
[M]- 652.25250 236.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.