PubChemLite - Schembl4423609 (C14H19N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H19N5O6/c1-14(23)9(21)7(4-20)25-13(14)19-3-6(10(15)22)8-11(18-24-2)16-5-17-12(8)19/h3,5,7,9,13,20-21,23H,4H2,1-2H3,(H2,15,22)(H,16,17,18)/t7-,9-,13-,14-/m1/s1

InChIKey

AFORSFALOGVZCS-MVNCPAOLSA-N

Compound name

7-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carboxamide

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]+	354.14082	175.5
[M+Na]+	376.12276	184.1
[M-H]-	352.12626	177.7
[M+NH4]+	371.16736	187.2
[M+K]+	392.09670	182.4
[M+H-H2O]+	336.13080	168.9
[M+HCOO]-	398.13174	192.0
[M+CH3COO]-	412.14739	212.2
[M+Na-2H]-	374.10821	176.9
[M]+	353.13299	178.2
[M]-	353.13409	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.14082

175.5

[M+Na]+

376.12276

184.1

[M-H]-

352.12626

177.7

[M+NH4]+

371.16736

187.2

[M+K]+

392.09670

182.4

[M+H-H2O]+

336.13080

168.9

[M+HCOO]-

398.13174

192.0

[M+CH3COO]-

412.14739

212.2

[M+Na-2H]-

374.10821

176.9

[M]+

353.13299

178.2

[M]-

353.13409

178.2

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

Schembl4423609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe