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 259.6
[M+Na]+ 823.13282 262.1
[M+NH4]+ 818.17742 262.1
[M+K]+ 839.10676 266.8
[M-H]- 799.13632 256.6
[M+Na-2H]- 821.11827 283.4
[M]+ 800.14305 260.5
[M]- 800.14415 260.5
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.