PubChemLite - Isocytisoside (C22H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H22O10/c1-30-10-4-2-9(3-5-10)13-6-11(24)16-14(31-13)7-12(25)17(19(16)27)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-23,25-29H,8H2,1H3/t15-,18-,20+,21-,22+/m1/s1

InChIKey

AQHMJUSCGYYXRM-DGHBBABESA-N

Compound name

5,7-dihydroxy-2-(4-methoxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	447.12858	203.4
[M+Na]+	469.11052	210.5
[M-H]-	445.11402	208.9
[M+NH4]+	464.15512	206.9
[M+K]+	485.08446	209.9
[M+H-H2O]+	429.11856	194.1
[M+HCOO]-	491.11950	212.0
[M+CH3COO]-	505.13515	225.3
[M+Na-2H]-	467.09597	202.6
[M]+	446.12075	205.8
[M]-	446.12185	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

203.4

[M+Na]+

469.11052

210.5

[M-H]-

445.11402

208.9

[M+NH4]+

464.15512

206.9

[M+K]+

485.08446

209.9

[M+H-H2O]+

429.11856

194.1

[M+HCOO]-

491.11950

212.0

[M+CH3COO]-

505.13515

225.3

[M+Na-2H]-

467.09597

202.6

[M]+

446.12075

205.8

[M]-

446.12185

205.8

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

Isocytisoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe