PubChemLite - 2-octynyladenosine (C18H25N5O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N

InChI

InChI=1S/C18H25N5O4/c1-2-3-4-5-6-7-8-12-21-16(19)13-17(22-12)23(10-20-13)18-15(26)14(25)11(9-24)27-18/h10-11,14-15,18,24-26H,2-6,9H2,1H3,(H2,19,21,22)/t11-,14-,15-,18-/m1/s1

InChIKey

NVGGIHKSKVAPEY-XKLVTHTNSA-N

Compound name

(2R,3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)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]+	376.19792	189.5
[M+Na]+	398.17986	198.3
[M+NH4]+	393.22446	189.4
[M+K]+	414.15380	194.8
[M-H]-	374.18336	181.5
[M+Na-2H]-	396.16531	186.2
[M]+	375.19009	187.2
[M]-	375.19119	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.19792

189.5

[M+Na]+

398.17986

198.3

[M+NH4]+

393.22446

189.4

[M+K]+

414.15380

194.8

[M-H]-

374.18336

181.5

[M+Na-2H]-

396.16531

186.2

[M]+

375.19009

187.2

[M]-

375.19119

187.2

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

2-octynyladenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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