PubChemLite - 3-beta-cellobiosylcellobiose (C24H42O21)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3O)OC4C(OC(C(C4O)O)O)CO)CO)O)CO)O)O)O)O

InChI

InChI=1S/C24H42O21/c25-1-5-9(29)11(31)15(35)22(40-5)43-19-8(4-28)42-23(16(36)13(19)33)45-20-10(30)6(2-26)41-24(17(20)37)44-18-7(3-27)39-21(38)14(34)12(18)32/h5-38H,1-4H2

InChIKey

AFDQDPIWXNGUOF-UHFFFAOYSA-N

Compound name

2-[6-[3,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-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]+	667.22914	236.6
[M+Na]+	689.21108	235.0
[M-H]-	665.21458	228.7
[M+NH4]+	684.25568	235.4
[M+K]+	705.18502	237.4
[M+H-H2O]+	649.21912	234.8
[M+HCOO]-	711.22006	237.3
[M+CH3COO]-	725.23571	241.4
[M+Na-2H]-	687.19653	262.7
[M]+	666.22131	230.8
[M]-	666.22241	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.22914

236.6

[M+Na]+

689.21108

235.0

[M-H]-

665.21458

228.7

[M+NH4]+

684.25568

235.4

[M+K]+

705.18502

237.4

[M+H-H2O]+

649.21912

234.8

[M+HCOO]-

711.22006

237.3

[M+CH3COO]-

725.23571

241.4

[M+Na-2H]-

687.19653

262.7

[M]+

666.22131

230.8

[M]-

666.22241

230.8

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

3-beta-cellobiosylcellobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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