(3r,4s,5r)-2-[amino(propyl)[?]yl]-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol (C16H22N6O4)

Structural Information

Molecular Formula

SMILES

CCCN1C2=NC=NC3=C2C(=CN3C4([C@@H]([C@@H]([C@H](O4)CO)O)O)C)C(=N1)N

InChI

InChI=1S/C16H22N6O4/c1-3-4-22-15-10-8(13(17)20-22)5-21(14(10)18-7-19-15)16(2)12(25)11(24)9(6-23)26-16/h5,7,9,11-12,23-25H,3-4,6H2,1-2H3,(H2,17,20)/t9-,11-,12-,16?/m1/s1

InChIKey

UVTUKTRUQUQBNM-JZVWYZPUSA-N

Compound name

(3R,4S,5R)-2-(5-amino-7-propyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-5-(hydroxymethyl)-2-methyloxolane-3,4-diol

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]+	363.177536	186.2
[M+Na]+	385.159478	196.8
[M-H]-	361.162984	186.1
[M+NH4]+	380.204083	196.9
[M+K]+	401.133418	192.3
[M+H-H2O]+	345.167520	178.3
[M+HCOO]-	407.168461	197.1
[M+CH3COO]-	421.184111	194.8
[M+Na-2H]-	383.144926	186.7
[M]+	362.16971142	189.5
[M]-	362.17080858	189.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.177536

186.2

[M+Na]+

385.159478

196.8

[M-H]-

361.162984

186.1

[M+NH4]+

380.204083

196.9

[M+K]+

401.133418

192.3

[M+H-H2O]+

345.167520

178.3

[M+HCOO]-

407.168461

197.1

[M+CH3COO]-

421.184111

194.8

[M+Na-2H]-

383.144926

186.7

[M]+

362.16971142

189.5

[M]-

362.17080858

189.5

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

(3r,4s,5r)-2-[amino(propyl)[?]yl]-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe