PubChemLite - 9,10-dimethoxypterocarpan-3-o-beta-d-glucoside (C23H26O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)C3COC4=C(C3O2)C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC

InChI

InChI=1S/C23H26O10/c1-28-14-6-5-11-13-9-30-15-7-10(3-4-12(15)20(13)33-21(11)22(14)29-2)31-23-19(27)18(26)17(25)16(8-24)32-23/h3-7,13,16-20,23-27H,8-9H2,1-2H3/t13?,16-,17-,18+,19-,20?,23-/m1/s1

InChIKey

PCIXSTFFMHVOMF-NFOIBEGASA-N

Compound name

(2S,3R,4S,5S,6R)-2-[(9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	463.15988	203.3
[M+Na]+	485.14182	208.9
[M-H]-	461.14532	209.5
[M+NH4]+	480.18642	209.8
[M+K]+	501.11576	210.2
[M+H-H2O]+	445.14986	196.4
[M+HCOO]-	507.15080	209.3
[M+CH3COO]-	521.16645	231.3
[M+Na-2H]-	483.12727	203.7
[M]+	462.15205	208.5
[M]-	462.15315	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.15988

203.3

[M+Na]+

485.14182

208.9

[M-H]-

461.14532

209.5

[M+NH4]+

480.18642

209.8

[M+K]+

501.11576

210.2

[M+H-H2O]+

445.14986

196.4

[M+HCOO]-

507.15080

209.3

[M+CH3COO]-

521.16645

231.3

[M+Na-2H]-

483.12727

203.7

[M]+

462.15205

208.5

[M]-

462.15315

208.5

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

9,10-dimethoxypterocarpan-3-o-beta-d-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe