PubChemLite - 330179-43-6 (C20H23ClN4O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(C)SC1=NC2=C(N1CC(COC3=CC=C(C=C3)Cl)O)C(=O)NC(=O)N2C

InChI

InChI=1S/C20H23ClN4O6S/c1-4-30-18(28)11(2)32-20-22-16-15(17(27)23-19(29)24(16)3)25(20)9-13(26)10-31-14-7-5-12(21)6-8-14/h5-8,11,13,26H,4,9-10H2,1-3H3,(H,23,27,29)

InChIKey

HPPBGJZWIGRGKI-UHFFFAOYSA-N

Compound name

ethyl 2-[7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoate

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]+	483.10998	205.2
[M+Na]+	505.09192	214.7
[M-H]-	481.09542	206.8
[M+NH4]+	500.13652	210.8
[M+K]+	521.06586	209.0
[M+H-H2O]+	465.09996	197.6
[M+HCOO]-	527.10090	210.4
[M+CH3COO]-	541.11655	230.1
[M+Na-2H]-	503.07737	201.9
[M]+	482.10215	216.9
[M]-	482.10325	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.10998

205.2

[M+Na]+

505.09192

214.7

[M-H]-

481.09542

206.8

[M+NH4]+

500.13652

210.8

[M+K]+

521.06586

209.0

[M+H-H2O]+

465.09996

197.6

[M+HCOO]-

527.10090

210.4

[M+CH3COO]-

541.11655

230.1

[M+Na-2H]-

503.07737

201.9

[M]+

482.10215

216.9

[M]-

482.10325

216.9

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

330179-43-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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