Difructose anhydride iii (C12H20O10)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H20O10/c13-1-5-7(16)9(18)12(21-5)4-19-11(3-15)10(22-12)8(17)6(2-14)20-11/h5-10,13-18H,1-4H2/t5-,6-,7-,8-,9+,10+,11-,12-/m1/s1

InChIKey

KSRQDWNGXKYIDO-TWOHWVPZSA-N

Compound name

(2R,3'S,4'S,4aR,5'R,6R,7R,7aS)-4a,5',6-tris(hydroxymethyl)spiro[3,6,7,7a-tetrahydrofuro[2,3-b][1,4]dioxine-2,2'-oxolane]-3',4',7-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	165.4
[M+Na]+	347.094868	171.2
[M-H]-	323.098374	166.7
[M+NH4]+	342.139473	178.9
[M+K]+	363.068808	172.8
[M+H-H2O]+	307.102910	164.8
[M+HCOO]-	369.103851	171.3
[M+CH3COO]-	383.119501	193.6
[M+Na-2H]-	345.080316	169.8
[M]+	324.10510142	166.3
[M]-	324.10619858	166.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

325.112926

165.4

[M+Na]+

347.094868

171.2

[M-H]-

323.098374

166.7

[M+NH4]+

342.139473

178.9

[M+K]+

363.068808

172.8

[M+H-H2O]+

307.102910

164.8

[M+HCOO]-

369.103851

171.3

[M+CH3COO]-

383.119501

193.6

[M+Na-2H]-

345.080316

169.8

[M]+

324.10510142

166.3

[M]-

324.10619858

166.3

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

Difructose anhydride iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe