PubChemLite - Sdz mks 492 (C20H27N5O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N[C@@H](CO)C3=CC(=C(C=C3)OC)OC)CCOC

InChI

InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22)/t13-/m0/s1

InChIKey

VZLFAVFWNOZVFM-ZDUSSCGKSA-N

Compound name

8-[[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione

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]+	434.20342	202.8
[M+Na]+	456.18536	213.3
[M-H]-	432.18886	206.0
[M+NH4]+	451.22996	209.7
[M+K]+	472.15930	209.4
[M+H-H2O]+	416.19340	192.6
[M+HCOO]-	478.19434	221.2
[M+CH3COO]-	492.20999	233.1
[M+Na-2H]-	454.17081	202.7
[M]+	433.19559	213.7
[M]-	433.19669	213.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.20342

202.8

[M+Na]+

456.18536

213.3

[M-H]-

432.18886

206.0

[M+NH4]+

451.22996

209.7

[M+K]+

472.15930

209.4

[M+H-H2O]+

416.19340

192.6

[M+HCOO]-

478.19434

221.2

[M+CH3COO]-

492.20999

233.1

[M+Na-2H]-

454.17081

202.7

[M]+

433.19559

213.7

[M]-

433.19669

213.7

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

Sdz mks 492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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