PubChemLite - (e)-n-(6-aminohexyl)-3-[1-[(2s,5r)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-enamide (C18H26N4O5)

Structural Information

Molecular Formula

SMILES

C1=C[C@H](O[C@H]1CO)N2C=C(C(=O)NC2=O)/C=C/C(=O)NCCCCCCN

InChI

InChI=1S/C18H26N4O5/c19-9-3-1-2-4-10-20-15(24)7-5-13-11-22(18(26)21-17(13)25)16-8-6-14(12-23)27-16/h5-8,11,14,16,23H,1-4,9-10,12,19H2,(H,20,24)(H,21,25,26)/b7-5+/t14-,16+/m1/s1

InChIKey

RVQQOJRJZHTDCW-HMQGTJFBSA-N

Compound name

(E)-N-(6-aminohexyl)-3-[1-[(2S,5R)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enamide

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]+	379.19758	190.4
[M+Na]+	401.17952	195.2
[M-H]-	377.18302	191.9
[M+NH4]+	396.22412	197.8
[M+K]+	417.15346	190.6
[M+H-H2O]+	361.18756	180.9
[M+HCOO]-	423.18850	208.2
[M+CH3COO]-	437.20415	217.3
[M+Na-2H]-	399.16497	188.9
[M]+	378.18975	190.7
[M]-	378.19085	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.19758

190.4

[M+Na]+

401.17952

195.2

[M-H]-

377.18302

191.9

[M+NH4]+

396.22412

197.8

[M+K]+

417.15346

190.6

[M+H-H2O]+

361.18756

180.9

[M+HCOO]-

423.18850

208.2

[M+CH3COO]-

437.20415

217.3

[M+Na-2H]-

399.16497

188.9

[M]+

378.18975

190.7

[M]-

378.19085

190.7

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

(e)-n-(6-aminohexyl)-3-[1-[(2s,5r)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]prop-2-enamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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