PubChemLite - Famotidine dimer (C16H23N11O2S5)

Structural Information

Molecular Formula

SMILES

C1=C(N=C(S1)N=C(N)N)CSCCC2=NS(=O)(=O)N=C(N2)CCSCC3=CSC(=N3)N=C(N)N

InChI

InChI=1S/C16H23N11O2S5/c17-13(18)24-15-21-9(7-32-15)5-30-3-1-11-23-12(27-34(28,29)26-11)2-4-31-6-10-8-33-16(22-10)25-14(19)20/h7-8H,1-6H2,(H,23,26,27)(H4,17,18,21,24)(H4,19,20,22,25)

InChIKey

NRRXZFHNRLQONH-UHFFFAOYSA-N

Compound name

2-[4-[2-[5-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1,1-dioxo-4H-1,2,4,6-thiatriazin-3-yl]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine

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]+	562.07124	198.2
[M+Na]+	584.05318	205.1
[M-H]-	560.05668	197.2
[M+NH4]+	579.09778	200.4
[M+K]+	600.02712	190.8
[M+H-H2O]+	544.06122	193.7
[M+HCOO]-	606.06216	195.2
[M+CH3COO]-	620.07781	201.0
[M+Na-2H]-	582.03863	205.3
[M]+	561.06341	192.5
[M]-	561.06451	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.07124

198.2

[M+Na]+

584.05318

205.1

[M-H]-

560.05668

197.2

[M+NH4]+

579.09778

200.4

[M+K]+

600.02712

190.8

[M+H-H2O]+

544.06122

193.7

[M+HCOO]-

606.06216

195.2

[M+CH3COO]-

620.07781

201.0

[M+Na-2H]-

582.03863

205.3

[M]+

561.06341

192.5

[M]-

561.06451

192.5

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

Famotidine dimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe