PubChemLite - N-bromoacetyl-beta-d-glucosamine tetra-o-acetate (C16H22BrNO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C)NC(=O)CBr)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H22BrNO10/c1-7(19)24-6-11-14(25-8(2)20)15(26-9(3)21)13(18-12(23)5-17)16(28-11)27-10(4)22/h11,13-16H,5-6H2,1-4H3,(H,18,23)/t11-,13-,14-,15-,16-/m1/s1

InChIKey

HFBHVAHHJGXCMR-JPIRQXTESA-N

Compound name

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-bromoacetyl)amino]oxan-2-yl]methyl 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]+	468.05000	188.0
[M+Na]+	490.03194	193.6
[M-H]-	466.03544	193.2
[M+NH4]+	485.07654	198.0
[M+K]+	506.00588	187.8
[M+H-H2O]+	450.03998	185.3
[M+HCOO]-	512.04092	201.4
[M+CH3COO]-	526.05657	229.9
[M+Na-2H]-	488.01739	185.3
[M]+	467.04217	212.4
[M]-	467.04327	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.05000

188.0

[M+Na]+

490.03194

193.6

[M-H]-

466.03544

193.2

[M+NH4]+

485.07654

198.0

[M+K]+

506.00588

187.8

[M+H-H2O]+

450.03998

185.3

[M+HCOO]-

512.04092

201.4

[M+CH3COO]-

526.05657

229.9

[M+Na-2H]-

488.01739

185.3

[M]+

467.04217

212.4

[M]-

467.04327

212.4

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

N-bromoacetyl-beta-d-glucosamine tetra-o-acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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