PubChemLite - Rheochrysin (C22H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC

InChI

InChI=1S/C22H22O10/c1-8-3-10-15(12(24)4-8)19(27)16-11(17(10)25)5-9(30-2)6-13(16)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1

InChIKey

POMKXWCJRHNLRP-DQMLXFRHSA-N

Compound name

1-hydroxy-6-methoxy-3-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

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	200.1
[M+Na]+	469.11052	207.4
[M-H]-	445.11402	203.4
[M+NH4]+	464.15512	206.8
[M+K]+	485.08446	206.3
[M+H-H2O]+	429.11856	192.0
[M+HCOO]-	491.11950	208.0
[M+CH3COO]-	505.13515	229.4
[M+Na-2H]-	467.09597	198.9
[M]+	446.12075	203.2
[M]-	446.12185	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

200.1

[M+Na]+

469.11052

207.4

[M-H]-

445.11402

203.4

[M+NH4]+

464.15512

206.8

[M+K]+

485.08446

206.3

[M+H-H2O]+

429.11856

192.0

[M+HCOO]-

491.11950

208.0

[M+CH3COO]-

505.13515

229.4

[M+Na-2H]-

467.09597

198.9

[M]+

446.12075

203.2

[M]-

446.12185

203.2

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

Rheochrysin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe