PubChemLite - Iba-glucose (C18H23NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C18H23NO7/c20-9-13-15(22)16(23)17(24)18(25-13)26-14(21)7-3-4-10-8-19-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,15-20,22-24H,3-4,7,9H2/t13-,15-,16+,17-,18+/m1/s1

InChIKey

CIJFFKOICMQHCH-LHKMKVQPSA-N

Compound name

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-(1H-indol-3-yl)butanoate

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]+	366.15474	182.7
[M+Na]+	388.13668	188.0
[M-H]-	364.14018	183.2
[M+NH4]+	383.18128	191.9
[M+K]+	404.11062	184.6
[M+H-H2O]+	348.14472	175.8
[M+HCOO]-	410.14566	193.9
[M+CH3COO]-	424.16131	204.8
[M+Na-2H]-	386.12213	181.8
[M]+	365.14691	182.7
[M]-	365.14801	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.15474

182.7

[M+Na]+

388.13668

188.0

[M-H]-

364.14018

183.2

[M+NH4]+

383.18128

191.9

[M+K]+

404.11062

184.6

[M+H-H2O]+

348.14472

175.8

[M+HCOO]-

410.14566

193.9

[M+CH3COO]-

424.16131

204.8

[M+Na-2H]-

386.12213

181.8

[M]+

365.14691

182.7

[M]-

365.14801

182.7

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

Iba-glucose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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