PubChemLite - 9005-79-2 (C24H42O21)

Structural Information

Molecular Formula

SMILES

C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3C(OC(C(C3O)O)O)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O

InChI

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

InChIKey

BYSGBSNPRWKUQH-UHFFFAOYSA-N

Compound name

2-[[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-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.

9005-79-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe