PubChemLite - Uridine,5-thiocyanato-, 2',3',5'-triacetate (9ci) (C16H17N3O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)SC#N)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H17N3O9S/c1-7(20)25-5-10-12(26-8(2)21)13(27-9(3)22)15(28-10)19-4-11(29-6-17)14(23)18-16(19)24/h4,10,12-13,15H,5H2,1-3H3,(H,18,23,24)/t10-,12-,13-,15-/m1/s1

InChIKey

RRCHZDBQCJLBPR-BPGGGUHBSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(2,4-dioxo-5-thiocyanatopyrimidin-1-yl)oxolan-2-yl]methyl 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]+	428.07582	191.0
[M+Na]+	450.05776	199.4
[M-H]-	426.06126	194.1
[M+NH4]+	445.10236	197.3
[M+K]+	466.03170	199.2
[M+H-H2O]+	410.06580	177.0
[M+HCOO]-	472.06674	199.3
[M+CH3COO]-	486.08239	229.0
[M+Na-2H]-	448.04321	186.3
[M]+	427.06799	193.9
[M]-	427.06909	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.07582

191.0

[M+Na]+

450.05776

199.4

[M-H]-

426.06126

194.1

[M+NH4]+

445.10236

197.3

[M+K]+

466.03170

199.2

[M+H-H2O]+

410.06580

177.0

[M+HCOO]-

472.06674

199.3

[M+CH3COO]-

486.08239

229.0

[M+Na-2H]-

448.04321

186.3

[M]+

427.06799

193.9

[M]-

427.06909

193.9

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

Uridine,5-thiocyanato-, 2',3',5'-triacetate (9ci)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe