PubChemLite - Osutidine (C19H28N4O5S2)

Structural Information

Molecular Formula

SMILES

CNCC1=CC=C(O1)CSCCNC(=NCC(C2=CC=C(C=C2)O)O)NS(=O)(=O)C

InChI

InChI=1S/C19H28N4O5S2/c1-20-11-16-7-8-17(28-16)13-29-10-9-21-19(23-30(2,26)27)22-12-18(25)14-3-5-15(24)6-4-14/h3-8,18,20,24-25H,9-13H2,1-2H3,(H2,21,22,23)

InChIKey

GZPOYVTZKHVRHE-UHFFFAOYSA-N

Compound name

2-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-3-methylsulfonylguanidine

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]+	457.15740	204.9
[M+Na]+	479.13934	206.4
[M-H]-	455.14284	209.1
[M+NH4]+	474.18394	212.2
[M+K]+	495.11328	201.9
[M+H-H2O]+	439.14738	196.2
[M+HCOO]-	501.14832	216.9
[M+CH3COO]-	515.16397	233.7
[M+Na-2H]-	477.12479	206.4
[M]+	456.14957	208.5
[M]-	456.15067	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.15740

204.9

[M+Na]+

479.13934

206.4

[M-H]-

455.14284

209.1

[M+NH4]+

474.18394

212.2

[M+K]+

495.11328

201.9

[M+H-H2O]+

439.14738

196.2

[M+HCOO]-

501.14832

216.9

[M+CH3COO]-

515.16397

233.7

[M+Na-2H]-

477.12479

206.4

[M]+

456.14957

208.5

[M]-

456.15067

208.5

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

Osutidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe