PubChemLite - Sissotrin (C22H22O10)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1

InChIKey

LFEUICHQZGNOHD-RECXWPGBSA-N

Compound name

5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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	201.8
[M+Na]+	469.11052	208.5
[M-H]-	445.11402	208.3
[M+NH4]+	464.15512	205.7
[M+K]+	485.08446	208.5
[M+H-H2O]+	429.11856	192.1
[M+HCOO]-	491.11950	212.0
[M+CH3COO]-	505.13515	225.3
[M+Na-2H]-	467.09597	202.2
[M]+	446.12075	205.4
[M]-	446.12185	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

201.8

[M+Na]+

469.11052

208.5

[M-H]-

445.11402

208.3

[M+NH4]+

464.15512

205.7

[M+K]+

485.08446

208.5

[M+H-H2O]+

429.11856

192.1

[M+HCOO]-

491.11950

212.0

[M+CH3COO]-

505.13515

225.3

[M+Na-2H]-

467.09597

202.2

[M]+

446.12075

205.4

[M]-

446.12185

205.4

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

Sissotrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe