PubChemLite - Chrysophanol 8-gentiobioside (C27H30O14)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O

InChI

InChI=1S/C27H30O14/c1-9-5-11-16(12(29)6-9)21(33)17-10(18(11)30)3-2-4-13(17)39-27-25(37)23(35)20(32)15(41-27)8-38-26-24(36)22(34)19(31)14(7-28)40-26/h2-6,14-15,19-20,22-29,31-32,34-37H,7-8H2,1H3

InChIKey

DFCJAHQKYCYICW-UHFFFAOYSA-N

Compound name

1-hydroxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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]+	579.17088	229.7
[M+Na]+	601.15282	233.1
[M-H]-	577.15632	224.2
[M+NH4]+	596.19742	230.5
[M+K]+	617.12676	228.7
[M+H-H2O]+	561.16086	221.0
[M+HCOO]-	623.16180	232.6
[M+CH3COO]-	637.17745	236.9
[M+Na-2H]-	599.13827	251.6
[M]+	578.16305	236.5
[M]-	578.16415	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.17088

229.7

[M+Na]+

601.15282

233.1

[M-H]-

577.15632

224.2

[M+NH4]+

596.19742

230.5

[M+K]+

617.12676

228.7

[M+H-H2O]+

561.16086

221.0

[M+HCOO]-

623.16180

232.6

[M+CH3COO]-

637.17745

236.9

[M+Na-2H]-

599.13827

251.6

[M]+

578.16305

236.5

[M]-

578.16415

236.5

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

Chrysophanol 8-gentiobioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe