PubChemLite - 2',3'-didehydro-2',3'-dideoxy-5-[n-(6-trifluoroacetylaminohexyl)aminomethyl]-uridine (C18H25F3N4O5)

Structural Information

Molecular Formula

SMILES

C1=C[C@@H](O[C@@H]1CO)N2C=C(C(=O)NC2=O)CNCCCCCCNC(=O)C(F)(F)F

InChI

InChI=1S/C18H25F3N4O5/c19-18(20,21)16(28)23-8-4-2-1-3-7-22-9-12-10-25(17(29)24-15(12)27)14-6-5-13(11-26)30-14/h5-6,10,13-14,22,26H,1-4,7-9,11H2,(H,23,28)(H,24,27,29)/t13-,14+/m0/s1

InChIKey

PEVXQFUEEBALTL-UONOGXRCSA-N

Compound name

2,2,2-trifluoro-N-[6-[[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]methylamino]hexyl]acetamide

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]+	435.18498	198.1
[M+Na]+	457.16692	203.1
[M-H]-	433.17042	196.2
[M+NH4]+	452.21152	203.4
[M+K]+	473.14086	198.7
[M+H-H2O]+	417.17496	186.5
[M+HCOO]-	479.17590	211.6
[M+CH3COO]-	493.19155	226.7
[M+Na-2H]-	455.15237	197.4
[M]+	434.17715	196.3
[M]-	434.17825	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.18498

198.1

[M+Na]+

457.16692

203.1

[M-H]-

433.17042

196.2

[M+NH4]+

452.21152

203.4

[M+K]+

473.14086

198.7

[M+H-H2O]+

417.17496

186.5

[M+HCOO]-

479.17590

211.6

[M+CH3COO]-

493.19155

226.7

[M+Na-2H]-

455.15237

197.4

[M]+

434.17715

196.3

[M]-

434.17825

196.3

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

2',3'-didehydro-2',3'-dideoxy-5-[n-(6-trifluoroacetylaminohexyl)aminomethyl]-uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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