PubChemLite - N-isobutyrylguanosine (C14H19N5O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

InChI

InChI=1S/C14H19N5O6/c1-5(2)11(23)17-14-16-10-7(12(24)18-14)15-4-19(10)13-9(22)8(21)6(3-20)25-13/h4-6,8-9,13,20-22H,3H2,1-2H3,(H2,16,17,18,23,24)/t6-,8-,9-,13-/m1/s1

InChIKey

OXTYJSXVUGJSGM-HTVVRFAVSA-N

Compound name

N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide

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	180.2
[M+Na]+	376.12276	187.7
[M+NH4]+	371.16736	181.7
[M+K]+	392.09670	191.7
[M-H]-	352.12626	178.3
[M+Na-2H]-	374.10821	178.6
[M]+	353.13299	179.9
[M]-	353.13409	179.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.14082

180.2

[M+Na]+

376.12276

187.7

[M+NH4]+

371.16736

181.7

[M+K]+

392.09670

191.7

[M-H]-

352.12626

178.3

[M+Na-2H]-

374.10821

178.6

[M]+

353.13299

179.9

[M]-

353.13409

179.9

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

N-isobutyrylguanosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe