PubChemLite - Chembl389706 (C18H21N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O

InChI

InChI=1S/C18H21N5O4/c1-10-3-2-4-11(5-10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1

InChIKey

WBJVJFOITZTVRG-SCFUHWHPSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(3-methylphenyl)methylamino]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]+	372.16664	185.4
[M+Na]+	394.14858	194.1
[M-H]-	370.15208	189.7
[M+NH4]+	389.19318	193.4
[M+K]+	410.12252	189.2
[M+H-H2O]+	354.15662	176.2
[M+HCOO]-	416.15756	200.6
[M+CH3COO]-	430.17321	194.4
[M+Na-2H]-	392.13403	185.6
[M]+	371.15881	187.1
[M]-	371.15991	187.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.16664

185.4

[M+Na]+

394.14858

194.1

[M-H]-

370.15208

189.7

[M+NH4]+

389.19318

193.4

[M+K]+

410.12252

189.2

[M+H-H2O]+

354.15662

176.2

[M+HCOO]-

416.15756

200.6

[M+CH3COO]-

430.17321

194.4

[M+Na-2H]-

392.13403

185.6

[M]+

371.15881

187.1

[M]-

371.15991

187.1

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

Chembl389706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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