Ns00042162 (C13H17N5O5)

Structural Information

Molecular Formula

SMILES

CC1([C@@]2([C@]1([C@@H](O[C@@H]2CO)N3C=NC4=C3N=C(NC4=O)N)O)O)C

InChI

InChI=1S/C13H17N5O5/c1-11(2)12(21)5(3-19)23-9(13(11,12)22)18-4-15-6-7(18)16-10(14)17-8(6)20/h4-5,9,19,21-22H,3H2,1-2H3,(H3,14,16,17,20)/t5-,9-,12+,13-/m1/s1

InChIKey

VABFJACOLLDIOS-AMHAGXNJSA-N

Compound name

2-amino-9-[(1R,2R,4R,5R)-1,5-dihydroxy-4-(hydroxymethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-yl]-1H-purin-6-one

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]+	324.130236	175.3
[M+Na]+	346.112178	190.2
[M-H]-	322.115684	177.1
[M+NH4]+	341.156783	187.3
[M+K]+	362.086118	184.9
[M+H-H2O]+	306.120220	172.2
[M+HCOO]-	368.121161	187.7
[M+CH3COO]-	382.136811	185.6
[M+Na-2H]-	344.097626	180.0
[M]+	323.12241142	181.9
[M]-	323.12350858	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.130236

175.3

[M+Na]+

346.112178

190.2

[M-H]-

322.115684

177.1

[M+NH4]+

341.156783

187.3

[M+K]+

362.086118

184.9

[M+H-H2O]+

306.120220

172.2

[M+HCOO]-

368.121161

187.7

[M+CH3COO]-

382.136811

185.6

[M+Na-2H]-

344.097626

180.0

[M]+

323.12241142

181.9

[M]-

323.12350858

181.9

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

Ns00042162

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe