PubChemLite - 3-me-cyclosal-d4amp (C18H18N5O5P)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=CC=C1)COP(=O)(O2)OC[C@@H]3C=C[C@@H](O3)N4C=NC5=C(N=CN=C54)N

InChI

InChI=1S/C18H18N5O5P/c1-11-3-2-4-12-7-25-29(24,28-16(11)12)26-8-13-5-6-14(27-13)23-10-22-15-17(19)20-9-21-18(15)23/h2-6,9-10,13-14H,7-8H2,1H3,(H2,19,20,21)/t13-,14+,29?/m0/s1

InChIKey

SLENKANPYVXVAP-BWIOJWINSA-N

Compound name

9-[(2R,5S)-5-[(8-methyl-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]+	416.11183	193.8
[M+Na]+	438.09377	203.0
[M-H]-	414.09727	201.5
[M+NH4]+	433.13837	201.4
[M+K]+	454.06771	202.5
[M+H-H2O]+	398.10181	181.2
[M+HCOO]-	460.10275	213.5
[M+CH3COO]-	474.11840	203.2
[M+Na-2H]-	436.07922	192.7
[M]+	415.10400	198.2
[M]-	415.10510	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.11183

193.8

[M+Na]+

438.09377

203.0

[M-H]-

414.09727

201.5

[M+NH4]+

433.13837

201.4

[M+K]+

454.06771

202.5

[M+H-H2O]+

398.10181

181.2

[M+HCOO]-

460.10275

213.5

[M+CH3COO]-

474.11840

203.2

[M+Na-2H]-

436.07922

192.7

[M]+

415.10400

198.2

[M]-

415.10510

198.2

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

3-me-cyclosal-d4amp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe