PubChemLite - Rhamnocitrin 3-rhamnoside (C22H22O10)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC=C(C=C4)O)O)O)O

InChI

InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-12(29-2)8-14(15)31-20(21)10-3-5-11(23)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3/t9-,16-,18+,19+,22-/m0/s1

InChIKey

SMGALHQWCQAJSC-HOHGHBTGSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-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]+	447.12858	202.9
[M+Na]+	469.11052	210.4
[M-H]-	445.11402	209.7
[M+NH4]+	464.15512	207.1
[M+K]+	485.08446	210.5
[M+H-H2O]+	429.11856	193.3
[M+HCOO]-	491.11950	213.0
[M+CH3COO]-	505.13515	226.9
[M+Na-2H]-	467.09597	202.5
[M]+	446.12075	206.9
[M]-	446.12185	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

202.9

[M+Na]+

469.11052

210.4

[M-H]-

445.11402

209.7

[M+NH4]+

464.15512

207.1

[M+K]+

485.08446

210.5

[M+H-H2O]+

429.11856

193.3

[M+HCOO]-

491.11950

213.0

[M+CH3COO]-

505.13515

226.9

[M+Na-2H]-

467.09597

202.5

[M]+

446.12075

206.9

[M]-

446.12185

206.9

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

Rhamnocitrin 3-rhamnoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe