PubChemLite - Cf2013 (C23H36N2O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC1=CC2=CN(C(=O)N=C2S1)[C@H]3C[C@@H]([C@H](O3)CO)O

InChI

InChI=1S/C23H36N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-18-13-17-15-25(23(28)24-22(17)30-18)21-14-19(27)20(16-26)29-21/h13,15,19-21,26-27H,2-12,14,16H2,1H3/t19-,20+,21+/m0/s1

InChIKey

ZTFKZUHETQRKBZ-PWRODBHTSA-N

Compound name

6-dodecyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[2,3-d]pyrimidin-2-one

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]+	437.24688	207.3
[M+Na]+	459.22882	213.8
[M-H]-	435.23232	210.2
[M+NH4]+	454.27342	217.6
[M+K]+	475.20276	208.4
[M+H-H2O]+	419.23686	200.3
[M+HCOO]-	481.23780	218.3
[M+CH3COO]-	495.25345	224.1
[M+Na-2H]-	457.21427	201.6
[M]+	436.23905	215.9
[M]-	436.24015	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.24688

207.3

[M+Na]+

459.22882

213.8

[M-H]-

435.23232

210.2

[M+NH4]+

454.27342

217.6

[M+K]+

475.20276

208.4

[M+H-H2O]+

419.23686

200.3

[M+HCOO]-

481.23780

218.3

[M+CH3COO]-

495.25345

224.1

[M+Na-2H]-

457.21427

201.6

[M]+

436.23905

215.9

[M]-

436.24015

215.9

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

Cf2013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe