PubChemLite - Ns00117539 (C16H19N3O9S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C16H19N3O9S/c1-7-6-10(18-28-7)19-29(25,26)9-4-2-8(3-5-9)17-15-13(22)11(20)12(21)14(27-15)16(23)24/h2-6,11-15,17,20-22H,1H3,(H,18,19)(H,23,24)/t11-,12-,13+,14-,15?/m0/s1

InChIKey

MZRHXWAVHGYGKI-OFBDQPAMSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]oxane-2-carboxylic acid

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]+	430.09148	192.3
[M+Na]+	452.07342	196.5
[M-H]-	428.07692	197.4
[M+NH4]+	447.11802	196.4
[M+K]+	468.04736	195.7
[M+H-H2O]+	412.08146	185.2
[M+HCOO]-	474.08240	201.4
[M+CH3COO]-	488.09805	221.9
[M+Na-2H]-	450.05887	193.3
[M]+	429.08365	193.6
[M]-	429.08475	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.09148

192.3

[M+Na]+

452.07342

196.5

[M-H]-

428.07692

197.4

[M+NH4]+

447.11802

196.4

[M+K]+

468.04736

195.7

[M+H-H2O]+

412.08146

185.2

[M+HCOO]-

474.08240

201.4

[M+CH3COO]-

488.09805

221.9

[M+Na-2H]-

450.05887

193.3

[M]+

429.08365

193.6

[M]-

429.08475

193.6

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

Ns00117539

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe