PubChemLite - 832720-84-0 (C34H34F5N3O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCCN[C@@H](CN1C(=O)C(=C(N(C1=O)CC2=C(C=CC=C2F)C(F)(F)F)C)C3=C(C(=CC=C3)OC)F)C4=CC=CC=C4

InChI

InChI=1S/C34H34F5N3O5/c1-4-47-29(43)17-10-18-40-27(22-11-6-5-7-12-22)20-42-32(44)30(23-13-8-16-28(46-3)31(23)36)21(2)41(33(42)45)19-24-25(34(37,38)39)14-9-15-26(24)35/h5-9,11-16,27,40H,4,10,17-20H2,1-3H3/t27-/m0/s1

InChIKey

KSJCDYANYVOJPK-MHZLTWQESA-N

Compound name

ethyl 4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoate

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]+	660.24918	263.2
[M+Na]+	682.23112	269.8
[M-H]-	658.23462	266.7
[M+NH4]+	677.27572	259.8
[M+K]+	698.20506	262.2
[M+H-H2O]+	642.23916	244.3
[M+HCOO]-	704.24010	272.8
[M+CH3COO]-	718.25575	275.5
[M+Na-2H]-	680.21657	255.7
[M]+	659.24135	264.6
[M]-	659.24245	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.24918

263.2

[M+Na]+

682.23112

269.8

[M-H]-

658.23462

266.7

[M+NH4]+

677.27572

259.8

[M+K]+

698.20506

262.2

[M+H-H2O]+

642.23916

244.3

[M+HCOO]-

704.24010

272.8

[M+CH3COO]-

718.25575

275.5

[M+Na-2H]-

680.21657

255.7

[M]+

659.24135

264.6

[M]-

659.24245

264.6

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

832720-84-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe