PubChemLite - Chembl3143181 (C20H29IN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29IN2O5/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

UJMYGONYVDWHRI-RCCFBDPRSA-N

Compound name

1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(11-iodoundec-1-ynyl)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]+	505.11940	200.4
[M+Na]+	527.10134	201.2
[M-H]-	503.10484	192.2
[M+NH4]+	522.14594	202.5
[M+K]+	543.07528	200.3
[M+H-H2O]+	487.10938	182.7
[M+HCOO]-	549.11032	204.4
[M+CH3COO]-	563.12597	224.3
[M+Na-2H]-	525.08679	185.6
[M]+	504.11157	194.2
[M]-	504.11267	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.11940

200.4

[M+Na]+

527.10134

201.2

[M-H]-

503.10484

192.2

[M+NH4]+

522.14594

202.5

[M+K]+

543.07528

200.3

[M+H-H2O]+

487.10938

182.7

[M+HCOO]-

549.11032

204.4

[M+CH3COO]-

563.12597

224.3

[M+Na-2H]-

525.08679

185.6

[M]+

504.11157

194.2

[M]-

504.11267

194.2

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

Chembl3143181

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe