Chembl474462 (C26H28O14)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)OC)O)O)O

InChI

InChI=1S/C26H28O14/c1-9(2)25(35)37-8-15-17(29)20(32)22(34)26(40-15)39-14-7-13-16(19(31)24(14)36-3)18(30)21(33)23(38-13)10-4-5-11(27)12(28)6-10/h4-7,9,15,17,20,22,26-29,31-34H,8H2,1-3H3/t15-,17-,20+,22-,26-/m1/s1

InChIKey

AIDVHFDSVRUDAJ-BUEDXGQVSA-N

Compound name

[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6-methoxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2-methylpropanoate

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]+	565.155176	229.5
[M+Na]+	587.137118	234.1
[M-H]-	563.140624	227.3
[M+NH4]+	582.181723	231.5
[M+K]+	603.111058	226.9
[M+H-H2O]+	547.145160	219.4
[M+HCOO]-	609.146101	233.6
[M+CH3COO]-	623.161751	250.4
[M+Na-2H]-	585.122566	252.2
[M]+	564.14735142	242.8
[M]-	564.14844858	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.155176

229.5

[M+Na]+

587.137118

234.1

[M-H]-

563.140624

227.3

[M+NH4]+

582.181723

231.5

[M+K]+

603.111058

226.9

[M+H-H2O]+

547.145160

219.4

[M+HCOO]-

609.146101

233.6

[M+CH3COO]-

623.161751

250.4

[M+Na-2H]-

585.122566

252.2

[M]+

564.14735142

242.8

[M]-

564.14844858

242.8

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

Chembl474462

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe