Dtxsid401245768 (C23H24O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC

InChI

InChI=1S/C23H24O11/c1-30-14-7-13-16(19(27)22(14)31-2)17(25)12(9-32-13)10-3-5-11(6-4-10)33-23-21(29)20(28)18(26)15(8-24)34-23/h3-7,9,15,18,20-21,23-24,26-29H,8H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1

InChIKey

YIOGKKRAFIMIAE-ZTATXHNCSA-N

Compound name

5-hydroxy-6,7-dimethoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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]+	477.139146	208.9
[M+Na]+	499.121088	215.4
[M-H]-	475.124594	215.4
[M+NH4]+	494.165693	211.6
[M+K]+	515.095028	216.5
[M+H-H2O]+	459.129130	198.8
[M+HCOO]-	521.130071	218.7
[M+CH3COO]-	535.145721	232.3
[M+Na-2H]-	497.106536	208.4
[M]+	476.13132142	214.6
[M]-	476.13241858	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.139146

208.9

[M+Na]+

499.121088

215.4

[M-H]-

475.124594

215.4

[M+NH4]+

494.165693

211.6

[M+K]+

515.095028

216.5

[M+H-H2O]+

459.129130

198.8

[M+HCOO]-

521.130071

218.7

[M+CH3COO]-

535.145721

232.3

[M+Na-2H]-

497.106536

208.4

[M]+

476.13132142

214.6

[M]-

476.13241858

214.6

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

Dtxsid401245768

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe