Chitobiose (C12H24N2O9)

Structural Information

Molecular Formula

SMILES

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)N)O)N)O)O)O

InChI

InChI=1S/C12H24N2O9/c13-4(1-15)8(19)11(5(18)2-16)23-12-7(14)10(21)9(20)6(3-17)22-12/h1,4-12,16-21H,2-3,13-14H2/t4-,5+,6+,7+,8+,9+,10+,11+,12-/m0/s1

InChIKey

VUALREFPJJODHZ-JTCHKQLLSA-N

Compound name

(2R,3R,4S,5R)-2-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5,6-trihydroxyhexanal

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]+	341.155476	175.6
[M+Na]+	363.137418	175.9
[M-H]-	339.140924	169.9
[M+NH4]+	358.182023	181.9
[M+K]+	379.111358	177.1
[M+H-H2O]+	323.145460	168.7
[M+HCOO]-	385.146401	183.3
[M+CH3COO]-	399.162051	207.6
[M+Na-2H]-	361.122866	169.1
[M]+	340.14765142	169.8
[M]-	340.14874858	169.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.155476

175.6

[M+Na]+

363.137418

175.9

[M-H]-

339.140924

169.9

[M+NH4]+

358.182023

181.9

[M+K]+

379.111358

177.1

[M+H-H2O]+

323.145460

168.7

[M+HCOO]-

385.146401

183.3

[M+CH3COO]-

399.162051

207.6

[M+Na-2H]-

361.122866

169.1

[M]+

340.14765142

169.8

[M]-

340.14874858

169.8

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

Chitobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe