PubChemLite - 565435-03-2 (C18H21N5O4S)

Structural Information

Molecular Formula

SMILES

C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC4=CC(=CC=C4)SC)CO)O)O

InChI

InChI=1S/C18H21N5O4S/c1-18(26)14(25)12(7-24)27-17(18)23-9-21-13-15(19-8-20-16(13)23)22-10-4-3-5-11(6-10)28-2/h3-6,8-9,12,14,17,24-26H,7H2,1-2H3,(H,19,20,22)/t12-,14-,17-,18-/m1/s1

InChIKey

BWYJPTCGKXZQMX-AXYPVASZSA-N

Compound name

(2R,3R,4R,5R)-5-(hydroxymethyl)-3-methyl-2-[6-(3-methylsulfanylanilino)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]+	404.13872	189.2
[M+Na]+	426.12066	199.7
[M-H]-	402.12416	193.9
[M+NH4]+	421.16526	199.1
[M+K]+	442.09460	194.7
[M+H-H2O]+	386.12870	182.2
[M+HCOO]-	448.12964	200.4
[M+CH3COO]-	462.14529	198.5
[M+Na-2H]-	424.10611	189.4
[M]+	403.13089	194.1
[M]-	403.13199	194.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.13872

189.2

[M+Na]+

426.12066

199.7

[M-H]-

402.12416

193.9

[M+NH4]+

421.16526

199.1

[M+K]+

442.09460

194.7

[M+H-H2O]+

386.12870

182.2

[M+HCOO]-

448.12964

200.4

[M+CH3COO]-

462.14529

198.5

[M+Na-2H]-

424.10611

189.4

[M]+

403.13089

194.1

[M]-

403.13199

194.1

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

565435-03-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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