PubChemLite - Ccpa (C15H20ClN5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C15H20ClN5O4/c16-15-19-12(18-7-3-1-2-4-7)9-13(20-15)21(6-17-9)14-11(24)10(23)8(5-22)25-14/h6-8,10-11,14,22-24H,1-5H2,(H,18,19,20)/t8-,10-,11-,14-/m1/s1

InChIKey

XSMYYYQVWPZWIZ-IDTAVKCVSA-N

Compound name

(2R,3R,4S,5R)-2-[2-chloro-6-(cyclopentylamino)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]+	370.12768	181.9
[M+Na]+	392.10962	190.1
[M-H]-	368.11312	186.0
[M+NH4]+	387.15422	192.6
[M+K]+	408.08356	185.8
[M+H-H2O]+	352.11766	174.2
[M+HCOO]-	414.11860	191.5
[M+CH3COO]-	428.13425	190.8
[M+Na-2H]-	390.09507	178.4
[M]+	369.11985	182.7
[M]-	369.12095	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.12768

181.9

[M+Na]+

392.10962

190.1

[M-H]-

368.11312

186.0

[M+NH4]+

387.15422

192.6

[M+K]+

408.08356

185.8

[M+H-H2O]+

352.11766

174.2

[M+HCOO]-

414.11860

191.5

[M+CH3COO]-

428.13425

190.8

[M+Na-2H]-

390.09507

178.4

[M]+

369.11985

182.7

[M]-

369.12095

182.7

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

Ccpa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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