PubChemLite - Chembl60779 (C20H24N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C

InChI

InChI=1S/C20H24N4O4S/c1-10-4-11(2)13(12(3)5-10)7-29-19-15-18(21-8-22-19)24(9-23-15)20-17(27)16(26)14(6-25)28-20/h4-5,8-9,14,16-17,20,25-27H,6-7H2,1-3H3/t14-,16-,17-,20-/m1/s1

InChIKey

HQGBDPBUDXKYNM-WVSUBDOOSA-N

Compound name

(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(2,4,6-trimethylphenyl)methylsulfanyl]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]+	417.15910	199.3
[M+Na]+	439.14104	210.5
[M-H]-	415.14454	204.2
[M+NH4]+	434.18564	207.5
[M+K]+	455.11498	204.7
[M+H-H2O]+	399.14908	192.4
[M+HCOO]-	461.15002	208.5
[M+CH3COO]-	475.16567	208.2
[M+Na-2H]-	437.12649	194.1
[M]+	416.15127	205.8
[M]-	416.15237	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.15910

199.3

[M+Na]+

439.14104

210.5

[M-H]-

415.14454

204.2

[M+NH4]+

434.18564

207.5

[M+K]+

455.11498

204.7

[M+H-H2O]+

399.14908

192.4

[M+HCOO]-

461.15002

208.5

[M+CH3COO]-

475.16567

208.2

[M+Na-2H]-

437.12649

194.1

[M]+

416.15127

205.8

[M]-

416.15237

205.8

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

Chembl60779

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe