PubChemLite - 2-[2-(diethylamino)-9-(2-diethylaminoethyl)-6-methyl-purin-8-yl]sulfanyl-n-(3-guanidinopropyl)acetamide (C22H40N10OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H40N10OS/c1-6-30(7-2)13-14-32-19-18(16(5)27-21(29-19)31(8-3)9-4)28-22(32)34-15-17(33)25-11-10-12-26-20(23)24/h6-15H2,1-5H3,(H,25,33)(H4,23,24,26)

InChIKey

CPKVETUZEUYMFZ-UHFFFAOYSA-N

Compound name

N-[3-(diaminomethylideneamino)propyl]-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]+	493.31801	219.4
[M+Na]+	515.29995	222.4
[M-H]-	491.30345	221.9
[M+NH4]+	510.34455	225.1
[M+K]+	531.27389	219.3
[M+H-H2O]+	475.30799	208.0
[M+HCOO]-	537.30893	237.0
[M+CH3COO]-	551.32458	264.6
[M+Na-2H]-	513.28540	218.1
[M]+	492.31018	227.2
[M]-	492.31128	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.31801

219.4

[M+Na]+

515.29995

222.4

[M-H]-

491.30345

221.9

[M+NH4]+

510.34455

225.1

[M+K]+

531.27389

219.3

[M+H-H2O]+

475.30799

208.0

[M+HCOO]-

537.30893

237.0

[M+CH3COO]-

551.32458

264.6

[M+Na-2H]-

513.28540

218.1

[M]+

492.31018

227.2

[M]-

492.31128

227.2

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-(3-guanidinopropyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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