PubChemLite - Tocladesine (C10H11ClN5O6P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Cl)N)O)OP(=O)(O1)O

InChI

InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1

InChIKey

CLLFEJLEDNXZNR-UUOKFMHZSA-N

Compound name

(4aR,6R,7R,7aS)-6-(6-amino-8-chloropurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol

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]+	364.02083	173.9
[M+Na]+	386.00277	184.7
[M+NH4]+	381.04737	179.3
[M+K]+	401.97671	185.6
[M-H]-	362.00627	176.7
[M+Na-2H]-	383.98822	174.0
[M]+	363.01300	176.1
[M]-	363.01410	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.02083

173.9

[M+Na]+

386.00277

184.7

[M+NH4]+

381.04737

179.3

[M+K]+

401.97671

185.6

[M-H]-

362.00627

176.7

[M+Na-2H]-

383.98822

174.0

[M]+

363.01300

176.1

[M]-

363.01410

176.1

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

Tocladesine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe