1-o-acetylmaltose (C14H24O12)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O

InChI

InChI=1S/C14H24O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-22H,2-3H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13?,14-/m1/s1

InChIKey

QBQSGZSHVKFNMZ-DURRTVQMSA-N

Compound name

[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] acetate

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]+	385.134046	182.5
[M+Na]+	407.115988	185.1
[M-H]-	383.119494	180.9
[M+NH4]+	402.160593	186.7
[M+K]+	423.089928	187.2
[M+H-H2O]+	367.124030	175.8
[M+HCOO]-	429.124971	186.7
[M+CH3COO]-	443.140621	209.0
[M+Na-2H]-	405.101436	178.6
[M]+	384.12622142	181.5
[M]-	384.12731858	181.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.134046

182.5

[M+Na]+

407.115988

185.1

[M-H]-

383.119494

180.9

[M+NH4]+

402.160593

186.7

[M+K]+

423.089928

187.2

[M+H-H2O]+

367.124030

175.8

[M+HCOO]-

429.124971

186.7

[M+CH3COO]-

443.140621

209.0

[M+Na-2H]-

405.101436

178.6

[M]+

384.12622142

181.5

[M]-

384.12731858

181.5

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

1-o-acetylmaltose

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe