PubChemLite - Bi-847325 (C29H28N4O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C#CC1=CC2=C(C=C1)C(=C(N2)O)C(=NC3=CC=C(C=C3)CN(C)C)C4=CC=CC=C4

InChI

InChI=1S/C29H28N4O2/c1-4-30-26(34)17-13-20-12-16-24-25(18-20)32-29(35)27(24)28(22-8-6-5-7-9-22)31-23-14-10-21(11-15-23)19-33(2)3/h5-12,14-16,18,32,35H,4,19H2,1-3H3,(H,30,34)

InChIKey

OCUQMWSIGPQEMX-UHFFFAOYSA-N

Compound name

3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indol-6-yl]-N-ethylprop-2-ynamide

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]+	465.22850	226.8
[M+Na]+	487.21044	233.5
[M-H]-	463.21394	231.5
[M+NH4]+	482.25504	233.1
[M+K]+	503.18438	223.3
[M+H-H2O]+	447.21848	209.6
[M+HCOO]-	509.21942	241.7
[M+CH3COO]-	523.23507	231.3
[M+Na-2H]-	485.19589	223.5
[M]+	464.22067	221.2
[M]-	464.22177	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22850

226.8

[M+Na]+

487.21044

233.5

[M-H]-

463.21394

231.5

[M+NH4]+

482.25504

233.1

[M+K]+

503.18438

223.3

[M+H-H2O]+

447.21848

209.6

[M+HCOO]-

509.21942

241.7

[M+CH3COO]-

523.23507

231.3

[M+Na-2H]-

485.19589

223.5

[M]+

464.22067

221.2

[M]-

464.22177

221.2

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

Bi-847325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe