CID 71722156

Methyl (3r,4s,4as)-5-[(5r,6s,10ar)-1,5,8-trihydroxy-10a-methoxycarbonyl-6-methyl-9-oxo-6,7-dihydro-5h-xanthen-2-yl]-1,4,8-trihydroxy-3-methyl-9-oxo-3,4-dihydro-2h-xanthene-4a-carboxylate

Structural Information

Molecular Formula
C32H30O14
SMILES
C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@@H]([C@]6(O5)C(=O)OC)O)C)O)O[C@]2([C@@H]1O)C(=O)OC)O
InChI
InChI=1S/C32H30O14/c1-11-9-17(35)22-25(38)20-18(45-31(22,27(11)39)29(41)43-3)8-6-13(23(20)36)14-5-7-15(33)19-24(37)21-16(34)10-12(2)28(40)32(21,30(42)44-4)46-26(14)19/h5-8,11-12,27-28,33,36-40H,9-10H2,1-4H3/t11-,12+,27+,28-,31+,32-/m0/s1
InChIKey
MWYDTJPKJVWDTM-GKXDRPAQSA-N
Compound name
methyl (3S,4R,4aR)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.1636 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.17088 239.9
[M+Na]+ 661.15282 244.4
[M-H]- 637.15632 237.7
[M+NH4]+ 656.19742 242.0
[M+K]+ 677.12676 235.5
[M+H-H2O]+ 621.16086 231.5
[M+HCOO]- 683.16180 243.9
[M+CH3COO]- 697.17745 247.9
[M+Na-2H]- 659.13827 262.1
[M]+ 638.16305 254.3
[M]- 638.16415 254.3
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.