PubChemLite - Cyclosal-ddamp (C17H18N5O5P)

Structural Information

Molecular Formula

SMILES

C1C[C@@H](O[C@@H]1COP2(=O)OCC3=CC=CC=C3O2)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C17H18N5O5P/c18-16-15-17(20-9-19-16)22(10-21-15)14-6-5-12(26-14)8-25-28(23)24-7-11-3-1-2-4-13(11)27-28/h1-4,9-10,12,14H,5-8H2,(H2,18,19,20)/t12-,14+,28?/m0/s1

InChIKey

ASXUEYAMRMNCLY-FXLDFSIYSA-N

Compound name

9-[(2R,5S)-5-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine

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]+	404.11183	188.1
[M+Na]+	426.09377	196.0
[M-H]-	402.09727	195.2
[M+NH4]+	421.13837	195.9
[M+K]+	442.06771	195.8
[M+H-H2O]+	386.10181	175.4
[M+HCOO]-	448.10275	206.9
[M+CH3COO]-	462.11840	197.3
[M+Na-2H]-	424.07922	187.4
[M]+	403.10400	190.5
[M]-	403.10510	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.11183

188.1

[M+Na]+

426.09377

196.0

[M-H]-

402.09727

195.2

[M+NH4]+

421.13837

195.9

[M+K]+

442.06771

195.8

[M+H-H2O]+

386.10181

175.4

[M+HCOO]-

448.10275

206.9

[M+CH3COO]-

462.11840

197.3

[M+Na-2H]-

424.07922

187.4

[M]+

403.10400

190.5

[M]-

403.10510

190.5

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

Cyclosal-ddamp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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