PubChemLite - Attpd (C16H18N4O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C3=C(C(=O)NC(=N3)N)SC2=O)OC(=O)C)OC(=O)C

InChI

InChI=1S/C16H18N4O9S/c1-5(21)26-4-8-9(27-6(2)22)10(28-7(3)23)14(29-8)20-12-11(30-16(20)25)13(24)19-15(17)18-12/h8-10,14H,4H2,1-3H3,(H3,17,18,19,24)/t8-,9-,10-,14-/m1/s1

InChIKey

JCBNBPGERWWBNS-NZHONMPCSA-N

Compound name

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-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]+	443.08672	195.4
[M+Na]+	465.06866	204.0
[M-H]-	441.07216	200.3
[M+NH4]+	460.11326	203.4
[M+K]+	481.04260	203.6
[M+H-H2O]+	425.07670	189.6
[M+HCOO]-	487.07764	207.6
[M+CH3COO]-	501.09329	226.7
[M+Na-2H]-	463.05411	191.0
[M]+	442.07889	205.3
[M]-	442.07999	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.08672

195.4

[M+Na]+

465.06866

204.0

[M-H]-

441.07216

200.3

[M+NH4]+

460.11326

203.4

[M+K]+

481.04260

203.6

[M+H-H2O]+

425.07670

189.6

[M+HCOO]-

487.07764

207.6

[M+CH3COO]-

501.09329

226.7

[M+Na-2H]-

463.05411

191.0

[M]+

442.07889

205.3

[M]-

442.07999

205.3

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

Attpd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe