PubChemLite - Bils-179bs (C25H23N5O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=CC=C1)N(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CC=NC=C4

InChI

InChI=1S/C25H23N5O2S/c1-17(18-5-3-2-4-6-18)30(24(32)20-11-13-27-14-12-20)15-23(31)28-21-9-7-19(8-10-21)22-16-33-25(26)29-22/h2-14,16-17H,15H2,1H3,(H2,26,29)(H,28,31)/t17-/m0/s1

InChIKey

ADBGTTMOQLVHOF-KRWDZBQOSA-N

Compound name

N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(1S)-1-phenylethyl]pyridine-4-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]+	458.16454	207.0
[M+Na]+	480.14648	210.3
[M-H]-	456.14998	217.9
[M+NH4]+	475.19108	213.4
[M+K]+	496.12042	204.9
[M+H-H2O]+	440.15452	195.7
[M+HCOO]-	502.15546	224.2
[M+CH3COO]-	516.17111	214.4
[M+Na-2H]-	478.13193	206.3
[M]+	457.15671	207.5
[M]-	457.15781	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.16454

207.0

[M+Na]+

480.14648

210.3

[M-H]-

456.14998

217.9

[M+NH4]+

475.19108

213.4

[M+K]+

496.12042

204.9

[M+H-H2O]+

440.15452

195.7

[M+HCOO]-

502.15546

224.2

[M+CH3COO]-

516.17111

214.4

[M+Na-2H]-

478.13193

206.3

[M]+

457.15671

207.5

[M]-

457.15781

207.5

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

Bils-179bs

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe