PubChemLite - Binodenoson (C17H25N7O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)/C=N/NC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

InChI

InChI=1S/C17H25N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h6,8-10,12-13,16,25-27H,1-5,7H2,(H3,18,21,22,23)/b20-6+/t10-,12-,13-,16-/m1/s1

InChIKey

XJFMHMFFBSOEPR-DNZQAUTHSA-N

Compound name

(2R,3R,4S,5R)-2-[6-amino-2-[(2E)-2-(cyclohexylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)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]+	392.20408	187.4
[M+Na]+	414.18602	192.5
[M-H]-	390.18952	191.6
[M+NH4]+	409.23062	194.1
[M+K]+	430.15996	188.5
[M+H-H2O]+	374.19406	177.6
[M+HCOO]-	436.19500	201.9
[M+CH3COO]-	450.21065	194.7
[M+Na-2H]-	412.17147	186.9
[M]+	391.19625	183.6
[M]-	391.19735	183.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.20408

187.4

[M+Na]+

414.18602

192.5

[M-H]-

390.18952

191.6

[M+NH4]+

409.23062

194.1

[M+K]+

430.15996

188.5

[M+H-H2O]+

374.19406

177.6

[M+HCOO]-

436.19500

201.9

[M+CH3COO]-

450.21065

194.7

[M+Na-2H]-

412.17147

186.9

[M]+

391.19625

183.6

[M]-

391.19735

183.6

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

Binodenoson

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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