PubChemLite - Degalloyltheaflavonin (C36H32O20)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5=C(C(=O)C6=C(C=C(C=C6O5)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C36H32O20/c37-8-21-27(47)31(51)32(52)36(55-21)56-35-30(50)24-15(41)2-10(39)4-20(24)54-34(35)13-7-17(43)26(46)29(49)23(13)22-12(6-16(42)25(45)28(22)48)33-18(44)5-11-14(40)1-9(38)3-19(11)53-33/h1-4,6-7,18,21,27,31-33,36-49,51-52H,5,8H2

InChIKey

KJHVUKFVUVEKRC-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]chromen-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	785.15598	259.4
[M+Na]+	807.13792	261.4
[M+NH4]+	802.18252	261.0
[M+K]+	823.11186	268.0
[M-H]-	783.14142	255.9
[M+Na-2H]-	805.12337	281.9
[M]+	784.14815	259.5
[M]-	784.14925	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.15598

259.4

[M+Na]+

807.13792

261.4

[M+NH4]+

802.18252

261.0

[M+K]+

823.11186

268.0

[M-H]-

783.14142

255.9

[M+Na-2H]-

805.12337

281.9

[M]+

784.14815

259.5

[M]-

784.14925

259.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Degalloyltheaflavonin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe