PubChemLite - Chrysophanol 1-tetraglucoside (C39H50O24)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O

InChI

InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3

InChIKey

CWGIPJXDFYVNHH-UHFFFAOYSA-N

Compound name

1-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-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]+	903.27648	279.0
[M+Na]+	925.25842	281.2
[M-H]-	901.26192	275.1
[M+NH4]+	920.30302	280.1
[M+K]+	941.23236	279.3
[M+H-H2O]+	885.26646	278.3
[M+HCOO]-	947.26740	281.1
[M+CH3COO]-	961.28305	284.0
[M+Na-2H]-	923.24387	306.1
[M]+	902.26865	284.2
[M]-	902.26975	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.27648

279.0

[M+Na]+

925.25842

281.2

[M-H]-

901.26192

275.1

[M+NH4]+

920.30302

280.1

[M+K]+

941.23236

279.3

[M+H-H2O]+

885.26646

278.3

[M+HCOO]-

947.26740

281.1

[M+CH3COO]-

961.28305

284.0

[M+Na-2H]-

923.24387

306.1

[M]+

902.26865

284.2

[M]-

902.26975

284.2

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

Chrysophanol 1-tetraglucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe