PubChemLite - Sinefungin (C15H23N7O5)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[C@H](CC[C@@H](C(=O)O)N)N)O)O)N

InChI

InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1

InChIKey

LMXOHSDXUQEUSF-YECHIGJVSA-N

Compound name

(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoic acid

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]+	382.18334	185.5
[M+Na]+	404.16528	190.4
[M-H]-	380.16878	185.5
[M+NH4]+	399.20988	191.6
[M+K]+	420.13922	188.5
[M+H-H2O]+	364.17332	177.0
[M+HCOO]-	426.17426	198.2
[M+CH3COO]-	440.18991	221.9
[M+Na-2H]-	402.15073	182.2
[M]+	381.17551	183.1
[M]-	381.17661	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.18334

185.5

[M+Na]+

404.16528

190.4

[M-H]-

380.16878

185.5

[M+NH4]+

399.20988

191.6

[M+K]+

420.13922

188.5

[M+H-H2O]+

364.17332

177.0

[M+HCOO]-

426.17426

198.2

[M+CH3COO]-

440.18991

221.9

[M+Na-2H]-

402.15073

182.2

[M]+

381.17551

183.1

[M]-

381.17661

183.1

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

Sinefungin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe