PubChemLite - Neobifurcose (C24H42O21)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(O1)(CO)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C24H42O21/c25-1-8-13(32)18(36)22(5-28,41-8)39-4-11-12(31)16(35)17(44-23(6-29)19(37)14(33)9(2-26)42-23)21(40-11)45-24(7-30)20(38)15(34)10(3-27)43-24/h8-21,25-38H,1-7H2

InChIKey

CPXARACTRWZBPQ-UHFFFAOYSA-N

Compound name

5,6-bis[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy]-2-[[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol

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	230.0
[M+Na]+	689.21108	229.8
[M-H]-	665.21458	227.2
[M+NH4]+	684.25568	230.3
[M+K]+	705.18502	240.3
[M+H-H2O]+	649.21912	226.4
[M+HCOO]-	711.22006	232.1
[M+CH3COO]-	725.23571	236.1
[M+Na-2H]-	687.19653	245.0
[M]+	666.22131	220.7
[M]-	666.22241	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.22914

230.0

[M+Na]+

689.21108

229.8

[M-H]-

665.21458

227.2

[M+NH4]+

684.25568

230.3

[M+K]+

705.18502

240.3

[M+H-H2O]+

649.21912

226.4

[M+HCOO]-

711.22006

232.1

[M+CH3COO]-

725.23571

236.1

[M+Na-2H]-

687.19653

245.0

[M]+

666.22131

220.7

[M]-

666.22241

220.7

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

Neobifurcose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe