PubChemLite - Nbi-42902 (C27H24F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)F)C[C@@H](C3=CC=CC=C3)N)C4=C(C(=CC=C4)OC)F

InChI

InChI=1S/C27H24F3N3O3/c1-16-24(18-10-6-13-23(36-2)25(18)30)26(34)33(15-22(31)17-8-4-3-5-9-17)27(35)32(16)14-19-20(28)11-7-12-21(19)29/h3-13,22H,14-15,31H2,1-2H3/t22-/m0/s1

InChIKey

CJUWBZDJMYYRDG-QFIPXVFZSA-N

Compound name

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-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]+	496.18425	223.9
[M+Na]+	518.16619	234.1
[M-H]-	494.16969	230.7
[M+NH4]+	513.21079	227.5
[M+K]+	534.14013	225.6
[M+H-H2O]+	478.17423	207.9
[M+HCOO]-	540.17517	239.8
[M+CH3COO]-	554.19082	247.0
[M+Na-2H]-	516.15164	219.4
[M]+	495.17642	223.8
[M]-	495.17752	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.18425

223.9

[M+Na]+

518.16619

234.1

[M-H]-

494.16969

230.7

[M+NH4]+

513.21079

227.5

[M+K]+

534.14013

225.6

[M+H-H2O]+

478.17423

207.9

[M+HCOO]-

540.17517

239.8

[M+CH3COO]-

554.19082

247.0

[M+Na-2H]-

516.15164

219.4

[M]+

495.17642

223.8

[M]-

495.17752

223.8

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

Nbi-42902

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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