PubChemLite - 519028-33-2 (C23H23FN4O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=NC(=C(C(=O)N1)O)C(=O)NCC2=CC=C(C=C2)F)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C23H23FN4O5/c1-23(2,28-22(32)33-13-15-6-4-3-5-7-15)21-26-17(18(29)20(31)27-21)19(30)25-12-14-8-10-16(24)11-9-14/h3-11,29H,12-13H2,1-2H3,(H,25,30)(H,28,32)(H,26,27,31)

InChIKey

IFTMQWUCVXAFEB-UHFFFAOYSA-N

Compound name

benzyl N-[2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-6-oxo-1H-pyrimidin-2-yl]propan-2-yl]carbamate

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]+	455.17253	206.6
[M+Na]+	477.15447	211.2
[M-H]-	453.15797	210.0
[M+NH4]+	472.19907	209.9
[M+K]+	493.12841	206.0
[M+H-H2O]+	437.16251	194.7
[M+HCOO]-	499.16345	222.2
[M+CH3COO]-	513.17910	232.3
[M+Na-2H]-	475.13992	208.7
[M]+	454.16470	205.5
[M]-	454.16580	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17253

206.6

[M+Na]+

477.15447

211.2

[M-H]-

453.15797

210.0

[M+NH4]+

472.19907

209.9

[M+K]+

493.12841

206.0

[M+H-H2O]+

437.16251

194.7

[M+HCOO]-

499.16345

222.2

[M+CH3COO]-

513.17910

232.3

[M+Na-2H]-

475.13992

208.7

[M]+

454.16470

205.5

[M]-

454.16580

205.5

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

519028-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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