PubChemLite - Rheinoside c (C27H30O15)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C(C(C(C(O5)CO)O)O)O)C=C(C=C4O)C(=O)O

InChI

InChI=1S/C27H30O15/c28-6-13-18(31)21(34)23(36)25(40-13)15-9-2-1-3-12(41-27-24(37)22(35)19(32)14(7-29)42-27)17(9)20(33)16-10(15)4-8(26(38)39)5-11(16)30/h1-5,13-15,18-19,21-25,27-32,34-37H,6-7H2,(H,38,39)

InChIKey

GLHYGFIHRKNBBP-UHFFFAOYSA-N

Compound name

4-hydroxy-10-oxo-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-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]+	595.16573	229.2
[M+Na]+	617.14767	232.1
[M-H]-	593.15117	224.3
[M+NH4]+	612.19227	230.1
[M+K]+	633.12161	228.8
[M+H-H2O]+	577.15571	220.5
[M+HCOO]-	639.15665	232.2
[M+CH3COO]-	653.17230	236.5
[M+Na-2H]-	615.13312	252.0
[M]+	594.15790	237.2
[M]-	594.15900	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.16573

229.2

[M+Na]+

617.14767

232.1

[M-H]-

593.15117

224.3

[M+NH4]+

612.19227

230.1

[M+K]+

633.12161

228.8

[M+H-H2O]+

577.15571

220.5

[M+HCOO]-

639.15665

232.2

[M+CH3COO]-

653.17230

236.5

[M+Na-2H]-

615.13312

252.0

[M]+

594.15790

237.2

[M]-

594.15900

237.2

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

Rheinoside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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