PubChemLite - Adenosine, 1-(4-methylbenzyloxy)- (C18H21N5O5)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CON2C=NC3=C(C2=N)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H21N5O5/c1-10-2-4-11(5-3-10)7-27-23-9-21-17-13(16(23)19)20-8-22(17)18-15(26)14(25)12(6-24)28-18/h2-5,8-9,12,14-15,18-19,24-26H,6-7H2,1H3/t12-,14-,15-,18-/m1/s1

InChIKey

JGSDWQRMZVTQND-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-imino-1-[(4-methylphenyl)methoxy]purin-9-yl]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]+	388.16155	188.9
[M+Na]+	410.14349	198.3
[M-H]-	386.14699	193.6
[M+NH4]+	405.18809	196.3
[M+K]+	426.11743	193.6
[M+H-H2O]+	370.15153	179.9
[M+HCOO]-	432.15247	204.3
[M+CH3COO]-	446.16812	197.9
[M+Na-2H]-	408.12894	188.4
[M]+	387.15372	191.7
[M]-	387.15482	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.16155

188.9

[M+Na]+

410.14349

198.3

[M-H]-

386.14699

193.6

[M+NH4]+

405.18809

196.3

[M+K]+

426.11743

193.6

[M+H-H2O]+

370.15153

179.9

[M+HCOO]-

432.15247

204.3

[M+CH3COO]-

446.16812

197.9

[M+Na-2H]-

408.12894

188.4

[M]+

387.15372

191.7

[M]-

387.15482

191.7

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

Adenosine, 1-(4-methylbenzyloxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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