PubChemLite - 5-[[(4-aminobutyl)amino]-3-oxopropyl]-3'-azido-2',3'-dideoxyuridine (C16H25N7O5)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCC(=O)NCCCCN)CO)N=[N+]=[N-]

InChI

InChI=1S/C16H25N7O5/c17-5-1-2-6-19-13(25)4-3-10-8-23(16(27)20-15(10)26)14-7-11(21-22-18)12(9-24)28-14/h8,11-12,14,24H,1-7,9,17H2,(H,19,25)(H,20,26,27)/t11-,12+,14+/m0/s1

InChIKey

ILSUSIIBPRNDDX-OUCADQQQSA-N

Compound name

N-(4-aminobutyl)-3-[1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]propanamide

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]+	396.19898	189.6
[M+Na]+	418.18092	192.6
[M-H]-	394.18442	193.9
[M+NH4]+	413.22552	196.2
[M+K]+	434.15486	184.7
[M+H-H2O]+	378.18896	183.5
[M+HCOO]-	440.18990	212.9
[M+CH3COO]-	454.20555	223.4
[M+Na-2H]-	416.16637	193.6
[M]+	395.19115	186.2
[M]-	395.19225	186.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.19898

189.6

[M+Na]+

418.18092

192.6

[M-H]-

394.18442

193.9

[M+NH4]+

413.22552

196.2

[M+K]+

434.15486

184.7

[M+H-H2O]+

378.18896

183.5

[M+HCOO]-

440.18990

212.9

[M+CH3COO]-

454.20555

223.4

[M+Na-2H]-

416.16637

193.6

[M]+

395.19115

186.2

[M]-

395.19225

186.2

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

5-[[(4-aminobutyl)amino]-3-oxopropyl]-3'-azido-2',3'-dideoxyuridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe