PubChemLite - Glucoobtusifolin (C22H22O10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1OC3C(C(C(C(O3)CO)O)O)O)OC)C(=O)C4=C(C2=O)C=CC=C4O

InChI

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

InChIKey

JMDQOFZFOJHOMU-UHFFFAOYSA-N

Compound name

8-hydroxy-1-methoxy-3-methyl-2-[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	201.5
[M+Na]+	469.11052	212.6
[M+NH4]+	464.15512	204.8
[M+K]+	485.08446	210.0
[M-H]-	445.11402	203.1
[M+Na-2H]-	467.09597	199.9
[M]+	446.12075	203.1
[M]-	446.12185	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12858

201.5

[M+Na]+

469.11052

212.6

[M+NH4]+

464.15512

204.8

[M+K]+

485.08446

210.0

[M-H]-

445.11402

203.1

[M+Na-2H]-

467.09597

199.9

[M]+

446.12075

203.1

[M]-

446.12185

203.1

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

Glucoobtusifolin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe