PubChemLite - Chebi:184551 (C39H50O24)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C39H50O24/c1-11-21(44)26(49)29(52)36(56-11)55-10-19-24(47)28(51)35(63-38-31(54)33(22(45)12(2)57-38)61-37-30(53)27(50)23(46)18(9-40)59-37)39(60-19)62-34-25(48)20-16(43)7-15(42)8-17(20)58-32(34)13-3-5-14(41)6-4-13/h3-8,11-12,18-19,21-24,26-31,33,35-47,49-54H,9-10H2,1-2H3

InChIKey

WGIYIIVVCUJTAO-UHFFFAOYSA-N

Compound name

3-[3-[3,5-dihydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

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	282.4
[M+Na]+	925.25842	285.7
[M-H]-	901.26192	279.8
[M+NH4]+	920.30302	284.4
[M+K]+	941.23236	283.4
[M+H-H2O]+	885.26646	283.1
[M+HCOO]-	947.26740	285.2
[M+CH3COO]-	961.28305	288.0
[M+Na-2H]-	923.24387	310.8
[M]+	902.26865	291.6
[M]-	902.26975	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.27648

282.4

[M+Na]+

925.25842

285.7

[M-H]-

901.26192

279.8

[M+NH4]+

920.30302

284.4

[M+K]+

941.23236

283.4

[M+H-H2O]+

885.26646

283.1

[M+HCOO]-

947.26740

285.2

[M+CH3COO]-

961.28305

288.0

[M+Na-2H]-

923.24387

310.8

[M]+

902.26865

291.6

[M]-

902.26975

291.6

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

Chebi:184551

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe