PubChemLite - Catechin 3-rhamnoside (C21H24O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C=C4)O)O)O)O)O)O)O

InChI

InChI=1S/C21H24O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-6,8,16-28H,7H2,1H3/t8-,16-,17-,18+,19+,20+,21-/m0/s1

InChIKey

KYLFHITXPCWYAL-HLBABLIESA-N

Compound name

(2S,3R,4R,5R,6S)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl]oxy]-6-methyloxane-3,4,5-triol

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]+	437.14421	201.5
[M+Na]+	459.12615	206.5
[M-H]-	435.12965	205.0
[M+NH4]+	454.17075	204.7
[M+K]+	475.10009	206.2
[M+H-H2O]+	419.13419	193.0
[M+HCOO]-	481.13513	206.0
[M+CH3COO]-	495.15078	222.1
[M+Na-2H]-	457.11160	199.2
[M]+	436.13638	200.1
[M]-	436.13748	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.14421

201.5

[M+Na]+

459.12615

206.5

[M-H]-

435.12965

205.0

[M+NH4]+

454.17075

204.7

[M+K]+

475.10009

206.2

[M+H-H2O]+

419.13419

193.0

[M+HCOO]-

481.13513

206.0

[M+CH3COO]-

495.15078

222.1

[M+Na-2H]-

457.11160

199.2

[M]+

436.13638

200.1

[M]-

436.13748

200.1

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

Catechin 3-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe