PubChemLite - Ns00117421 (C15H16ClN5O7S)

Structural Information

Molecular Formula

SMILES

C1CN=C(N1)NC2=C(C=C(C3=NSN=C23)OC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)Cl

InChI

InChI=1S/C15H16ClN5O7S/c16-4-3-5(27-14-11(24)9(22)10(23)12(28-14)13(25)26)7-8(21-29-20-7)6(4)19-15-17-1-2-18-15/h3,9-12,14,22-24H,1-2H2,(H,25,26)(H2,17,18,19)/t9-,10-,11+,12-,14?/m0/s1

InChIKey

IGBNEBKYFXFREK-ZAOAHOKWSA-N

Compound name

(2S,3S,4S,5R)-6-[[5-chloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)-2,1,3-benzothiadiazol-7-yl]oxy]-3,4,5-trihydroxyoxane-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]+	446.05318	190.6
[M+Na]+	468.03512	198.2
[M-H]-	444.03862	192.6
[M+NH4]+	463.07972	195.7
[M+K]+	484.00906	194.2
[M+H-H2O]+	428.04316	185.1
[M+HCOO]-	490.04410	192.0
[M+CH3COO]-	504.05975	197.5
[M+Na-2H]-	466.02057	187.7
[M]+	445.04535	193.2
[M]-	445.04645	193.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.05318

190.6

[M+Na]+

468.03512

198.2

[M-H]-

444.03862

192.6

[M+NH4]+

463.07972

195.7

[M+K]+

484.00906

194.2

[M+H-H2O]+

428.04316

185.1

[M+HCOO]-

490.04410

192.0

[M+CH3COO]-

504.05975

197.5

[M+Na-2H]-

466.02057

187.7

[M]+

445.04535

193.2

[M]-

445.04645

193.2

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

Ns00117421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe