PubChemLite - Nsc629819 (C18H28FN5O9)

Structural Information

Molecular Formula

SMILES

C1=C(C(=O)NC(=O)N1C(=O)NCCCCCCNC(=O)NC2C(C(C(OC2O)CO)O)O)F

InChI

InChI=1S/C18H28FN5O9/c19-9-7-24(18(32)23-14(9)28)17(31)21-6-4-2-1-3-5-20-16(30)22-11-13(27)12(26)10(8-25)33-15(11)29/h7,10-13,15,25-27,29H,1-6,8H2,(H,21,31)(H2,20,22,30)(H,23,28,32)

InChIKey

QRAJXGDBCGNWBK-UHFFFAOYSA-N

Compound name

5-fluoro-2,4-dioxo-N-[6-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoylamino]hexyl]pyrimidine-1-carboxamide

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]+	478.19438	208.2
[M+Na]+	500.17632	210.4
[M-H]-	476.17982	205.1
[M+NH4]+	495.22092	207.7
[M+K]+	516.15026	208.4
[M+H-H2O]+	460.18436	197.3
[M+HCOO]-	522.18530	218.0
[M+CH3COO]-	536.20095	236.4
[M+Na-2H]-	498.16177	204.7
[M]+	477.18655	205.2
[M]-	477.18765	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.19438

208.2

[M+Na]+

500.17632

210.4

[M-H]-

476.17982

205.1

[M+NH4]+

495.22092

207.7

[M+K]+

516.15026

208.4

[M+H-H2O]+

460.18436

197.3

[M+HCOO]-

522.18530

218.0

[M+CH3COO]-

536.20095

236.4

[M+Na-2H]-

498.16177

204.7

[M]+

477.18655

205.2

[M]-

477.18765

205.2

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

Nsc629819

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe