PubChemLite - 2-[2-(diethylamino)-9-(2-diethylaminoethyl)-6-methyl-purin-8-yl]sulfanyl-n-(2-guanidinoethyl)acetamide (C21H38N10OS)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN1C2=NC(=NC(=C2N=C1SCC(=O)NCCN=C(N)N)C)N(CC)CC

InChI

InChI=1S/C21H38N10OS/c1-6-29(7-2)12-13-31-18-17(15(5)26-20(28-18)30(8-3)9-4)27-21(31)33-14-16(32)24-10-11-25-19(22)23/h6-14H2,1-5H3,(H,24,32)(H4,22,23,25)

InChIKey

IMZCVXJDHQJSHJ-UHFFFAOYSA-N

Compound name

N-[2-(diaminomethylideneamino)ethyl]-2-[2-(diethylamino)-9-[2-(diethylamino)ethyl]-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]+	479.30235	215.5
[M+Na]+	501.28429	219.0
[M-H]-	477.28779	218.3
[M+NH4]+	496.32889	221.8
[M+K]+	517.25823	216.1
[M+H-H2O]+	461.29233	204.3
[M+HCOO]-	523.29327	233.5
[M+CH3COO]-	537.30892	261.8
[M+Na-2H]-	499.26974	214.6
[M]+	478.29452	223.0
[M]-	478.29562	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.30235

215.5

[M+Na]+

501.28429

219.0

[M-H]-

477.28779

218.3

[M+NH4]+

496.32889

221.8

[M+K]+

517.25823

216.1

[M+H-H2O]+

461.29233

204.3

[M+HCOO]-

523.29327

233.5

[M+CH3COO]-

537.30892

261.8

[M+Na-2H]-

499.26974

214.6

[M]+

478.29452

223.0

[M]-

478.29562

223.0

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-(2-diethylaminoethyl)-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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