Agarobiose (C12H20O10)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@H]([C@@H](O1)[C@@H]([C@@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C12H20O10/c13-1-3-5(14)6(15)7(16)12(21-3)22-9-4-2-19-10(9)8(17)11(18)20-4/h3-18H,1-2H2/t3-,4+,5+,6+,7-,8+,9-,10+,11-,12+/m1/s1

InChIKey

PJZDEFWGKUGLDC-TXQQXJIQSA-N

Compound name

(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8R)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-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]+	325.112926	167.6
[M+Na]+	347.094868	171.8
[M-H]-	323.098374	167.5
[M+NH4]+	342.139473	177.1
[M+K]+	363.068808	173.2
[M+H-H2O]+	307.102910	163.6
[M+HCOO]-	369.103851	172.2
[M+CH3COO]-	383.119501	197.8
[M+Na-2H]-	345.080316	168.4
[M]+	324.10510142	166.7
[M]-	324.10619858	166.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.112926

167.6

[M+Na]+

347.094868

171.8

[M-H]-

323.098374

167.5

[M+NH4]+

342.139473

177.1

[M+K]+

363.068808

173.2

[M+H-H2O]+

307.102910

163.6

[M+HCOO]-

369.103851

172.2

[M+CH3COO]-

383.119501

197.8

[M+Na-2H]-

345.080316

168.4

[M]+

324.10510142

166.7

[M]-

324.10619858

166.7

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

Agarobiose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe