PubChemLite - 5-(4-benzylpiperazinomethyl)-2',3'-dideoxy-3'-fluoro-uridine (C21H27FN4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC=CC=C2)CC3=CN(C(=O)NC3=O)[C@H]4C[C@@H]([C@H](O4)CO)F

InChI

InChI=1S/C21H27FN4O4/c22-17-10-19(30-18(17)14-27)26-13-16(20(28)23-21(26)29)12-25-8-6-24(7-9-25)11-15-4-2-1-3-5-15/h1-5,13,17-19,27H,6-12,14H2,(H,23,28,29)/t17-,18+,19+/m0/s1

InChIKey

HBNIGRUMRNUEML-IPMKNSEASA-N

Compound name

5-[(4-benzylpiperazin-1-yl)methyl]-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione

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]+	419.20891	201.8
[M+Na]+	441.19085	207.2
[M-H]-	417.19435	205.5
[M+NH4]+	436.23545	204.8
[M+K]+	457.16479	200.8
[M+H-H2O]+	401.19889	188.7
[M+HCOO]-	463.19983	210.3
[M+CH3COO]-	477.21548	207.6
[M+Na-2H]-	439.17630	197.2
[M]+	418.20108	196.2
[M]-	418.20218	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20891

201.8

[M+Na]+

441.19085

207.2

[M-H]-

417.19435

205.5

[M+NH4]+

436.23545

204.8

[M+K]+

457.16479

200.8

[M+H-H2O]+

401.19889

188.7

[M+HCOO]-

463.19983

210.3

[M+CH3COO]-

477.21548

207.6

[M+Na-2H]-

439.17630

197.2

[M]+

418.20108

196.2

[M]-

418.20218

196.2

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

5-(4-benzylpiperazinomethyl)-2',3'-dideoxy-3'-fluoro-uridine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe