PubChemLite - Ruzotolimod (C14H18N4O5S)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H]1C[C@H]([C@@H](O1)N2C3=NC(=NC=C3SC2=O)N)O)OC(=O)C

InChI

InChI=1S/C14H18N4O5S/c1-3-8(22-6(2)19)9-4-7(20)12(23-9)18-11-10(24-14(18)21)5-16-13(15)17-11/h5,7-9,12,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8+,9+,12-/m1/s1

InChIKey

OJEUDXXMKNXHST-JDVQERKKSA-N

Compound name

[(1S)-1-[(2S,4R,5R)-5-(5-amino-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-4-hydroxyoxolan-2-yl]propyl] acetate

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]+	355.10708	180.1
[M+Na]+	377.08902	188.7
[M+NH4]+	372.13362	184.2
[M+K]+	393.06296	188.6
[M-H]-	353.09252	180.8
[M+Na-2H]-	375.07447	180.4
[M]+	354.09925	181.4
[M]-	354.10035	181.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.10708

180.1

[M+Na]+

377.08902

188.7

[M+NH4]+

372.13362

184.2

[M+K]+

393.06296

188.6

[M-H]-

353.09252

180.8

[M+Na-2H]-

375.07447

180.4

[M]+

354.09925

181.4

[M]-

354.10035

181.4

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

Ruzotolimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe