PubChemLite - Hdm2boa-glucoside (C17H23NO11)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C=C1)N(C(=O)C(O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)OC

InChI

InChI=1S/C17H23NO11/c1-24-8-5-4-7-13(14(8)25-2)28-17(15(23)18(7)26-3)29-16-12(22)11(21)10(20)9(6-19)27-16/h4-5,9-12,16-17,19-22H,6H2,1-3H3/t9-,10-,11+,12-,16+,17?/m1/s1

InChIKey

AJLYPYKZKJKHKI-FPUYRSMXSA-N

Compound name

4,7,8-trimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4-benzoxazin-3-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]+	418.13438	191.6
[M+Na]+	440.11632	197.6
[M-H]-	416.11982	194.3
[M+NH4]+	435.16092	196.4
[M+K]+	456.09026	199.7
[M+H-H2O]+	400.12436	183.0
[M+HCOO]-	462.12530	199.8
[M+CH3COO]-	476.14095	221.9
[M+Na-2H]-	438.10177	191.5
[M]+	417.12655	197.2
[M]-	417.12765	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.13438

191.6

[M+Na]+

440.11632

197.6

[M-H]-

416.11982

194.3

[M+NH4]+

435.16092

196.4

[M+K]+

456.09026

199.7

[M+H-H2O]+

400.12436

183.0

[M+HCOO]-

462.12530

199.8

[M+CH3COO]-

476.14095

221.9

[M+Na-2H]-

438.10177

191.5

[M]+

417.12655

197.2

[M]-

417.12765

197.2

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

Hdm2boa-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe