PubChemLite - (2r,3r,4s,5r)-2-(6-amino-9h-purin-9-yl)-5-(((4-(aminooxy)butyl)(methyl)amino)methyl)oxolane-3,4-diol (C15H25N7O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H25N7O4/c1-21(4-2-3-5-25-17)6-9-11(23)12(24)15(26-9)22-8-20-10-13(16)18-7-19-14(10)22/h7-9,11-12,15,23-24H,2-6,17H2,1H3,(H2,16,18,19)/t9-,11-,12-,15-/m1/s1

InChIKey

DKXDBXISCUQBMT-SDBHATRESA-N

Compound name

(2R,3S,4R,5R)-2-[[4-aminooxybutyl(methyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-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]+	368.20408	182.7
[M+Na]+	390.18602	189.2
[M-H]-	366.18952	185.2
[M+NH4]+	385.23062	191.3
[M+K]+	406.15996	187.3
[M+H-H2O]+	350.19406	173.3
[M+HCOO]-	412.19500	200.6
[M+CH3COO]-	426.21065	222.0
[M+Na-2H]-	388.17147	182.9
[M]+	367.19625	185.2
[M]-	367.19735	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.20408

182.7

[M+Na]+

390.18602

189.2

[M-H]-

366.18952

185.2

[M+NH4]+

385.23062

191.3

[M+K]+

406.15996

187.3

[M+H-H2O]+

350.19406

173.3

[M+HCOO]-

412.19500

200.6

[M+CH3COO]-

426.21065

222.0

[M+Na-2H]-

388.17147

182.9

[M]+

367.19625

185.2

[M]-

367.19735

185.2

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

(2r,3r,4s,5r)-2-(6-amino-9h-purin-9-yl)-5-(((4-(aminooxy)butyl)(methyl)amino)methyl)oxolane-3,4-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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