PubChemLite - (2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-iodoprop-2-enenitrile (C18H26IN3O4Si)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)/C=C(\C#N)/I)O[Si](C)(C)C(C)(C)C

InChI

InChI=1S/C18H26IN3O4Si/c1-11-10-22(17(24)21-16(11)23)15-8-14(13(25-15)7-12(19)9-20)26-27(5,6)18(2,3)4/h7,10,13-15H,8H2,1-6H3,(H,21,23,24)/b12-7+/t13-,14+,15-/m1/s1

InChIKey

XRCBIYWQRCBRTM-KWYJDOARSA-N

Compound name

(E)-3-[(2R,3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-2-iodoprop-2-enenitrile

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]+	504.08101	201.9
[M+Na]+	526.06295	203.7
[M-H]-	502.06645	197.8
[M+NH4]+	521.10755	206.0
[M+K]+	542.03689	205.8
[M+H-H2O]+	486.07099	185.0
[M+HCOO]-	548.07193	207.1
[M+CH3COO]-	562.08758	231.2
[M+Na-2H]-	524.04840	189.7
[M]+	503.07318	196.1
[M]-	503.07428	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.08101

201.9

[M+Na]+

526.06295

203.7

[M-H]-

502.06645

197.8

[M+NH4]+

521.10755

206.0

[M+K]+

542.03689

205.8

[M+H-H2O]+

486.07099

185.0

[M+HCOO]-

548.07193

207.1

[M+CH3COO]-

562.08758

231.2

[M+Na-2H]-

524.04840

189.7

[M]+

503.07318

196.1

[M]-

503.07428

196.1

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

(2e)-3-[(3s,2r,5r)-5-(5-methyl-2,4-dioxo(1,3-dihydropyrimidinyl))-3-(1,1,2,2-tetramethyl-1-silapropoxy)oxolan-2-yl]-2-iodoprop-2-enenitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe