CID 85220096

Cinchonain id 7-glucoside

Structural Information

Molecular Formula
C30H30O14
SMILES
C1C(C(OC2=CC(=C3C(CC(=O)OC3=C21)C4=CC(=C(C=C4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C6=CC(=C(C=C6)O)O)O
InChI
InChI=1S/C30H30O14/c31-10-22-25(38)26(39)27(40)30(43-22)42-21-9-20-14(7-19(36)28(41-20)12-2-4-16(33)18(35)6-12)29-24(21)13(8-23(37)44-29)11-1-3-15(32)17(34)5-11/h1-6,9,13,19,22,25-28,30-36,38-40H,7-8,10H2
InChIKey
VQTJQDXXZTXQEJ-UHFFFAOYSA-N
Compound name
4,8-bis(3,4-dihydroxyphenyl)-9-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,8,9,10-tetrahydro-3H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.1636 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.17088 238.9
[M+Na]+ 637.15282 239.7
[M+NH4]+ 632.19742 239.0
[M+K]+ 653.12676 245.9
[M-H]- 613.15632 232.9
[M+Na-2H]- 635.13827 257.6
[M]+ 614.16305 237.1
[M]- 614.16415 237.1
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.