PubChemLite - Adomet (C15H23N6O5S)

Structural Information

Molecular Formula

SMILES

C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7-,8+,10+,11+,14+,27?/m0/s1

InChIKey

MEFKEPWMEQBLKI-AIRLBKTGSA-O

Compound name

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium

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]+	400.15233	185.6
[M+Na]+	422.13427	191.1
[M-H]-	398.13777	186.0
[M+NH4]+	417.17887	192.0
[M+K]+	438.10821	182.9
[M+H-H2O]+	382.14231	181.4
[M+HCOO]-	444.14325	193.0
[M+CH3COO]-	458.15890	211.9
[M+Na-2H]-	420.11972	184.5
[M]+	399.14450	185.5
[M]-	399.14560	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.15233

185.6

[M+Na]+

422.13427

191.1

[M-H]-

398.13777

186.0

[M+NH4]+

417.17887

192.0

[M+K]+

438.10821

182.9

[M+H-H2O]+

382.14231

181.4

[M+HCOO]-

444.14325

193.0

[M+CH3COO]-

458.15890

211.9

[M+Na-2H]-

420.11972

184.5

[M]+

399.14450

185.5

[M]-

399.14560

185.5

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

Adomet

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe