PubChemLite - 2-[2-(diethylamino)-9-[3-(dimethylamino)propyl]-6-methyl-purin-8-yl]sulfanyl-n-(2-guanidinoethyl)acetamide (C20H36N10OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN=C(N)N)CCCN(C)C)C

InChI

InChI=1S/C20H36N10OS/c1-6-29(7-2)19-25-14(3)16-17(27-19)30(12-8-11-28(4)5)20(26-16)32-13-15(31)23-9-10-24-18(21)22/h6-13H2,1-5H3,(H,23,31)(H4,21,22,24)

InChIKey

AZOAUNJFBDYRPJ-UHFFFAOYSA-N

Compound name

N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[3-(dimethylamino)propyl]-6-methylpurin-8-yl]sulfanylacetamide

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]+	465.28670	211.6
[M+Na]+	487.26864	215.6
[M-H]-	463.27214	214.6
[M+NH4]+	482.31324	218.5
[M+K]+	503.24258	212.8
[M+H-H2O]+	447.27668	200.6
[M+HCOO]-	509.27762	229.9
[M+CH3COO]-	523.29327	259.0
[M+Na-2H]-	485.25409	211.1
[M]+	464.27887	218.8
[M]-	464.27997	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.28670

211.6

[M+Na]+

487.26864

215.6

[M-H]-

463.27214

214.6

[M+NH4]+

482.31324

218.5

[M+K]+

503.24258

212.8

[M+H-H2O]+

447.27668

200.6

[M+HCOO]-

509.27762

229.9

[M+CH3COO]-

523.29327

259.0

[M+Na-2H]-

485.25409

211.1

[M]+

464.27887

218.8

[M]-

464.27997

218.8

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

2-[2-(diethylamino)-9-[3-(dimethylamino)propyl]-6-methyl-purin-8-yl]sulfanyl-n-(2-guanidinoethyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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