PubChemLite - 5-isopropylcytidine 5'-monophosphate (C12H20N3O8P)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C12H20N3O8P/c1-5(2)6-3-15(12(18)14-10(6)13)11-9(17)8(16)7(23-11)4-22-24(19,20)21/h3,5,7-9,11,16-17H,4H2,1-2H3,(H2,13,14,18)(H2,19,20,21)/t7-,8-,9-,11-/m1/s1

InChIKey

RAHCOJKTMOTPOZ-TURQNECASA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-5-propan-2-ylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

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]+	366.10610	180.3
[M+Na]+	388.08804	186.0
[M-H]-	364.09154	179.2
[M+NH4]+	383.13264	187.7
[M+K]+	404.06198	185.9
[M+H-H2O]+	348.09608	171.0
[M+HCOO]-	410.09702	197.8
[M+CH3COO]-	424.11267	210.5
[M+Na-2H]-	386.07349	176.8
[M]+	365.09827	180.9
[M]-	365.09937	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.10610

180.3

[M+Na]+

388.08804

186.0

[M-H]-

364.09154

179.2

[M+NH4]+

383.13264

187.7

[M+K]+

404.06198

185.9

[M+H-H2O]+

348.09608

171.0

[M+HCOO]-

410.09702

197.8

[M+CH3COO]-

424.11267

210.5

[M+Na-2H]-

386.07349

176.8

[M]+

365.09827

180.9

[M]-

365.09937

180.9

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

5-isopropylcytidine 5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe