PubChemLite - Rheinoside a (C27H30O16)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2(C5C(C(C(C(O5)CO)O)O)O)O)C=C(C=C4O)C(=O)O

InChI

InChI=1S/C27H30O16/c28-6-13-17(31)20(34)22(36)24(41-13)27(40)9-2-1-3-12(42-26-23(37)21(35)18(32)14(7-29)43-26)16(9)19(33)15-10(27)4-8(25(38)39)5-11(15)30/h1-5,13-14,17-18,20-24,26,28-32,34-37,40H,6-7H2,(H,38,39)

InChIKey

OJZWDOKDQBCANR-UHFFFAOYSA-N

Compound name

4,9-dihydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid

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]+	611.16068	227.3
[M+Na]+	633.14262	230.5
[M-H]-	609.14612	222.7
[M+NH4]+	628.18722	228.3
[M+K]+	649.11656	226.2
[M+H-H2O]+	593.15066	218.8
[M+HCOO]-	655.15160	230.4
[M+CH3COO]-	669.16725	234.7
[M+Na-2H]-	631.12807	250.5
[M]+	610.15285	234.5
[M]-	610.15395	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.16068

227.3

[M+Na]+

633.14262

230.5

[M-H]-

609.14612

222.7

[M+NH4]+

628.18722

228.3

[M+K]+

649.11656

226.2

[M+H-H2O]+

593.15066

218.8

[M+HCOO]-

655.15160

230.4

[M+CH3COO]-

669.16725

234.7

[M+Na-2H]-

631.12807

250.5

[M]+

610.15285

234.5

[M]-

610.15395

234.5

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

Rheinoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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