PubChemLite - Cyclosal-d4amp (C17H16N5O5P)

Structural Information

Molecular Formula

SMILES

C1C2=CC=CC=C2OP(=O)(O1)OC[C@@H]3C=C[C@@H](O3)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C17H16N5O5P/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/h1-6,9-10,12,14H,7-8H2,(H2,18,19,20)/t12-,14+,28?/m0/s1

InChIKey

SJHVTCCHAAPXIX-FXLDFSIYSA-N

Compound name

9-[(2R,5S)-5-[(2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-2,5-dihydrofuran-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]+	402.09618	187.5
[M+Na]+	424.07812	196.3
[M-H]-	400.08162	195.0
[M+NH4]+	419.12272	195.4
[M+K]+	440.05206	196.0
[M+H-H2O]+	384.08616	174.8
[M+HCOO]-	446.08710	207.6
[M+CH3COO]-	460.10275	197.1
[M+Na-2H]-	422.06357	187.7
[M]+	401.08835	191.2
[M]-	401.08945	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.09618

187.5

[M+Na]+

424.07812

196.3

[M-H]-

400.08162

195.0

[M+NH4]+

419.12272

195.4

[M+K]+

440.05206

196.0

[M+H-H2O]+

384.08616

174.8

[M+HCOO]-

446.08710

207.6

[M+CH3COO]-

460.10275

197.1

[M+Na-2H]-

422.06357

187.7

[M]+

401.08835

191.2

[M]-

401.08945

191.2

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

Cyclosal-d4amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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