PubChemLite - 5-n-pentylcytidine 5'-monophosphate (C14H24N3O8P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

InChI

InChI=1S/C14H24N3O8P/c1-2-3-4-5-8-6-17(14(20)16-12(8)15)13-11(19)10(18)9(25-13)7-24-26(21,22)23/h6,9-11,13,18-19H,2-5,7H2,1H3,(H2,15,16,20)(H2,21,22,23)/t9-,10-,11-,13-/m1/s1

InChIKey

UITOCKSZYCTCPL-PRULPYPASA-N

Compound name

[(2R,3S,4R,5R)-5-(4-amino-2-oxo-5-pentylpyrimidin-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]+	394.13738	189.2
[M+Na]+	416.11932	194.3
[M-H]-	392.12282	187.6
[M+NH4]+	411.16392	195.6
[M+K]+	432.09326	193.1
[M+H-H2O]+	376.12736	179.3
[M+HCOO]-	438.12830	207.0
[M+CH3COO]-	452.14395	215.4
[M+Na-2H]-	414.10477	185.9
[M]+	393.12955	191.1
[M]-	393.13065	191.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.13738

189.2

[M+Na]+

416.11932

194.3

[M-H]-

392.12282

187.6

[M+NH4]+

411.16392

195.6

[M+K]+

432.09326

193.1

[M+H-H2O]+

376.12736

179.3

[M+HCOO]-

438.12830

207.0

[M+CH3COO]-

452.14395

215.4

[M+Na-2H]-

414.10477

185.9

[M]+

393.12955

191.1

[M]-

393.13065

191.1

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

5-n-pentylcytidine 5'-monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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