PubChemLite - Chembl292248 (C21H26N4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N4O4S/c1-21(2,3)13-6-4-12(5-7-13)9-30-19-15-18(22-10-23-19)25(11-24-15)20-17(28)16(27)14(8-26)29-20/h4-7,10-11,14,16-17,20,26-28H,8-9H2,1-3H3/t14-,16-,17-,20-/m1/s1

InChIKey

DENVWHYRDWTMQL-WVSUBDOOSA-N

Compound name

(2R,3R,4S,5R)-2-[6-[(4-tert-butylphenyl)methylsulfanyl]purin-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]+	431.17476	203.7
[M+Na]+	453.15670	213.0
[M-H]-	429.16020	208.0
[M+NH4]+	448.20130	210.9
[M+K]+	469.13064	207.9
[M+H-H2O]+	413.16474	196.8
[M+HCOO]-	475.16568	211.2
[M+CH3COO]-	489.18133	211.7
[M+Na-2H]-	451.14215	200.8
[M]+	430.16693	209.0
[M]-	430.16803	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.17476

203.7

[M+Na]+

453.15670

213.0

[M-H]-

429.16020

208.0

[M+NH4]+

448.20130

210.9

[M+K]+

469.13064

207.9

[M+H-H2O]+

413.16474

196.8

[M+HCOO]-

475.16568

211.2

[M+CH3COO]-

489.18133

211.7

[M+Na-2H]-

451.14215

200.8

[M]+

430.16693

209.0

[M]-

430.16803

209.0

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

Chembl292248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe