PubChemLite - Imidazole-derived cellobiose (C14H22N2O9)

Structural Information

Molecular Formula

SMILES

C1=CN2[C@@H]([C@H]([C@@H]([C@H](C2=N1)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO

InChI

InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9-,10-,11-,12-,14+/m1/s1

InChIKey

CSXOUJBOYXGFCL-OFKZETBZSA-N

Compound name

(2R,3R,4S,5S,6R)-2-[[(5R,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-6-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]+	363.13982	180.4
[M+Na]+	385.12176	185.4
[M-H]-	361.12526	177.2
[M+NH4]+	380.16636	187.2
[M+K]+	401.09570	183.5
[M+H-H2O]+	345.12980	174.1
[M+HCOO]-	407.13074	185.1
[M+CH3COO]-	421.14639	203.4
[M+Na-2H]-	383.10721	177.4
[M]+	362.13199	177.6
[M]-	362.13309	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.13982

180.4

[M+Na]+

385.12176

185.4

[M-H]-

361.12526

177.2

[M+NH4]+

380.16636

187.2

[M+K]+

401.09570

183.5

[M+H-H2O]+

345.12980

174.1

[M+HCOO]-

407.13074

185.1

[M+CH3COO]-

421.14639

203.4

[M+Na-2H]-

383.10721

177.4

[M]+

362.13199

177.6

[M]-

362.13309

177.6

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

Imidazole-derived cellobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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