PubChemLite - 5'-s-[2-(decylamino)ethyl]-5'-thioadenosine (C22H38N6O3S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCNCCSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

InChIKey

CJIJFWHOTNCRDA-WGQQHEPDSA-N

Compound name

(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[2-(decylamino)ethylsulfanylmethyl]oxolane-3,4-diol

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]+	467.27988	210.2
[M+Na]+	489.26182	215.2
[M-H]-	465.26532	210.3
[M+NH4]+	484.30642	215.8
[M+K]+	505.23576	209.4
[M+H-H2O]+	449.26986	201.3
[M+HCOO]-	511.27080	220.2
[M+CH3COO]-	525.28645	235.0
[M+Na-2H]-	487.24727	205.9
[M]+	466.27205	216.3
[M]-	466.27315	216.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.27988

210.2

[M+Na]+

489.26182

215.2

[M-H]-

465.26532

210.3

[M+NH4]+

484.30642

215.8

[M+K]+

505.23576

209.4

[M+H-H2O]+

449.26986

201.3

[M+HCOO]-

511.27080

220.2

[M+CH3COO]-

525.28645

235.0

[M+Na-2H]-

487.24727

205.9

[M]+

466.27205

216.3

[M]-

466.27315

216.3

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

5'-s-[2-(decylamino)ethyl]-5'-thioadenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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