Acetazolamide m3 (C10H14N4O10S2)

Structural Information

Molecular Formula

SMILES

C(C(=O)NC1=NN=C(S1)S(=O)(=O)N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C10H14N4O10S2/c11-26(21,22)10-14-13-9(25-10)12-2(15)1-23-8-5(18)3(16)4(17)6(24-8)7(19)20/h3-6,8,16-18H,1H2,(H,19,20)(H2,11,21,22)(H,12,13,15)/t3-,4-,5+,6-,8?/m0/s1

InChIKey

RPSCVUPLWPKVKJ-XWBUKDKVSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-oxo-2-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)amino]ethoxy]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]+	415.022416	180.8
[M+Na]+	437.004358	183.7
[M-H]-	413.007864	179.1
[M+NH4]+	432.048963	184.9
[M+K]+	452.978298	181.7
[M+H-H2O]+	397.012400	174.7
[M+HCOO]-	459.013341	183.3
[M+CH3COO]-	473.028991	214.7
[M+Na-2H]-	434.989806	180.7
[M]+	414.01459142	181.3
[M]-	414.01568858	181.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.022416

180.8

[M+Na]+

437.004358

183.7

[M-H]-

413.007864

179.1

[M+NH4]+

432.048963

184.9

[M+K]+

452.978298

181.7

[M+H-H2O]+

397.012400

174.7

[M+HCOO]-

459.013341

183.3

[M+CH3COO]-

473.028991

214.7

[M+Na-2H]-

434.989806

180.7

[M]+

414.01459142

181.3

[M]-

414.01568858

181.3

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

Acetazolamide m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe