PubChemLite - Chembl3143180 (C20H29ClN2O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)C#CCCCCCCCCCCl)CO)O

InChI

InChI=1S/C20H29ClN2O5/c21-11-9-7-5-3-1-2-4-6-8-10-15-13-23(20(27)22-19(15)26)18-12-16(25)17(14-24)28-18/h13,16-18,24-25H,1-7,9,11-12,14H2,(H,22,26,27)/t16-,17+,18+/m0/s1

InChIKey

LESDMFDVYCKIEJ-RCCFBDPRSA-N

Compound name

5-(11-chloroundec-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	413.18378	191.2
[M+Na]+	435.16572	199.6
[M-H]-	411.16922	189.2
[M+NH4]+	430.21032	197.7
[M+K]+	451.13966	192.0
[M+H-H2O]+	395.17376	177.2
[M+HCOO]-	457.17470	195.6
[M+CH3COO]-	471.19035	219.1
[M+Na-2H]-	433.15117	187.2
[M]+	412.17595	189.1
[M]-	412.17705	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18378

191.2

[M+Na]+

435.16572

199.6

[M-H]-

411.16922

189.2

[M+NH4]+

430.21032

197.7

[M+K]+

451.13966

192.0

[M+H-H2O]+

395.17376

177.2

[M+HCOO]-

457.17470

195.6

[M+CH3COO]-

471.19035

219.1

[M+Na-2H]-

433.15117

187.2

[M]+

412.17595

189.1

[M]-

412.17705

189.1

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

Chembl3143180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe