PubChemLite - [(2r,3s,4r,5r)-2-(4-amino-5-carbamothioyl-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] acetate (C14H17N5O5S)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C(=S)N)CO)O

InChI

InChI=1S/C14H17N5O5S/c1-5(21)23-10-9(22)7(3-20)24-14(10)19-2-6(12(16)25)8-11(15)17-4-18-13(8)19/h2,4,7,9-10,14,20,22H,3H2,1H3,(H2,16,25)(H2,15,17,18)/t7-,9-,10+,14-/m1/s1

InChIKey

BCGDCTOYGHGWDP-QIPHIMSASA-N

Compound name

[(2R,3S,4R,5R)-2-(4-amino-5-carbamothioylpyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 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]+	368.10231	182.6
[M+Na]+	390.08425	191.2
[M-H]-	366.08775	185.5
[M+NH4]+	385.12885	192.9
[M+K]+	406.05819	188.2
[M+H-H2O]+	350.09229	176.4
[M+HCOO]-	412.09323	194.2
[M+CH3COO]-	426.10888	215.0
[M+Na-2H]-	388.06970	178.7
[M]+	367.09448	185.4
[M]-	367.09558	185.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.10231

182.6

[M+Na]+

390.08425

191.2

[M-H]-

366.08775

185.5

[M+NH4]+

385.12885

192.9

[M+K]+

406.05819

188.2

[M+H-H2O]+

350.09229

176.4

[M+HCOO]-

412.09323

194.2

[M+CH3COO]-

426.10888

215.0

[M+Na-2H]-

388.06970

178.7

[M]+

367.09448

185.4

[M]-

367.09558

185.4

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

[(2r,3s,4r,5r)-2-(4-amino-5-carbamothioyl-pyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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