PubChemLite - 7-hydroxy-8-o-methylaloin b (C22H24O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC2=C1C(=O)C3=C(C2C4C(C(C(C(O4)CO)O)O)O)C=C(C=C3O)CO)O

InChI

InChI=1S/C22H24O10/c1-31-21-11(25)3-2-9-14(22-20(30)19(29)17(27)13(7-24)32-22)10-4-8(6-23)5-12(26)15(10)18(28)16(9)21/h2-5,13-14,17,19-20,22-27,29-30H,6-7H2,1H3

InChIKey

HDIOAZQFHQKMAI-UHFFFAOYSA-N

Compound name

2,8-dihydroxy-6-(hydroxymethyl)-1-methoxy-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-10H-anthracen-9-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]+	449.14421	203.1
[M+Na]+	471.12615	213.1
[M+NH4]+	466.17075	206.0
[M+K]+	487.10009	211.2
[M-H]-	447.12965	204.0
[M+Na-2H]-	469.11160	200.4
[M]+	448.13638	204.3
[M]-	448.13748	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.14421

203.1

[M+Na]+

471.12615

213.1

[M+NH4]+

466.17075

206.0

[M+K]+

487.10009

211.2

[M-H]-

447.12965

204.0

[M+Na-2H]-

469.11160

200.4

[M]+

448.13638

204.3

[M]-

448.13748

204.3

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

7-hydroxy-8-o-methylaloin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe