PubChemLite - Sb-435495 (C38H40F4N6O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C=C(C(=O)N=C3SCC4=CC=C(C=C4)F)CC5=CN(N=C5)C

InChI

InChI=1S/C38H40F4N6O2S/c1-4-46(5-2)18-19-47(23-27-6-10-30(11-7-27)31-12-14-33(15-13-31)38(40,41)42)35(49)25-48-24-32(20-29-21-43-45(3)22-29)36(50)44-37(48)51-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3

InChIKey

VGIQUSQBXZXBGW-UHFFFAOYSA-N

Compound name

N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

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]+	721.29428	255.8
[M+Na]+	743.27622	264.2
[M+NH4]+	738.32082	256.1
[M+K]+	759.25016	257.5
[M-H]-	719.27972	257.5
[M+Na-2H]-	741.26167	261.8
[M]+	720.28645	257.5
[M]-	720.28755	257.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.29428

255.8

[M+Na]+

743.27622

264.2

[M+NH4]+

738.32082

256.1

[M+K]+

759.25016

257.5

[M-H]-

719.27972

257.5

[M+Na-2H]-

741.26167

261.8

[M]+

720.28645

257.5

[M]-

720.28755

257.5

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

Sb-435495

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe