PubChemLite - Chrysophanol 8-(6-galloylglucoside) (C28H24O13)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O

InChI

InChI=1S/C28H24O13/c1-10-5-13-19(14(29)6-10)24(35)20-12(21(13)32)3-2-4-17(20)40-28-26(37)25(36)23(34)18(41-28)9-39-27(38)11-7-15(30)22(33)16(31)8-11/h2-8,18,23,25-26,28-31,33-34,36-37H,9H2,1H3

InChIKey

KBGOIDOUXFNKHS-UHFFFAOYSA-N

Compound name

[3,4,5-trihydroxy-6-(8-hydroxy-6-methyl-9,10-dioxoanthracen-1-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

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]+	569.12898	227.5
[M+Na]+	591.11092	233.6
[M-H]-	567.11442	225.0
[M+NH4]+	586.15552	229.9
[M+K]+	607.08486	233.2
[M+H-H2O]+	551.11896	217.2
[M+HCOO]-	613.11990	232.1
[M+CH3COO]-	627.13555	251.9
[M+Na-2H]-	589.09637	248.8
[M]+	568.12115	241.2
[M]-	568.12225	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.12898

227.5

[M+Na]+

591.11092

233.6

[M-H]-

567.11442

225.0

[M+NH4]+

586.15552

229.9

[M+K]+

607.08486

233.2

[M+H-H2O]+

551.11896

217.2

[M+HCOO]-

613.11990

232.1

[M+CH3COO]-

627.13555

251.9

[M+Na-2H]-

589.09637

248.8

[M]+

568.12115

241.2

[M]-

568.12225

241.2

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

Chrysophanol 8-(6-galloylglucoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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