CID 131752820

Theogallinin

Structural Information

Molecular Formula
C36H32O21
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C=C(C(=C4O)O)O)OC(=O)C5CC(CC(C5O)O)(C(=O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
InChI
InChI=1S/C36H32O21/c37-11-3-15(38)12-6-23(57-33(50)10-1-16(39)27(45)17(40)2-10)32(55-21(12)4-11)13-5-18(41)28(46)30(48)24(13)25-22(7-19(42)29(47)31(25)49)56-34(51)14-8-36(54,35(52)53)9-20(43)26(14)44/h1-5,7,14,20,23,26,32,37-49,54H,6,8-9H2,(H,52,53)
InChIKey
QULCNHZMLDVYJM-UHFFFAOYSA-N
Compound name
3-[2-[6-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxyphenoxy]carbonyl-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

800.1436 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.15088 257.0
[M+Na]+ 823.13282 263.4
[M-H]- 799.13632 258.8
[M+NH4]+ 818.17742 260.3
[M+K]+ 839.10676 254.6
[M+H-H2O]+ 783.14086 245.3
[M+HCOO]- 845.14180 261.6
[M+CH3COO]- 859.15745 265.0
[M+Na-2H]- 821.11827 282.4
[M]+ 800.14305 273.0
[M]- 800.14415 273.0
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.