PubChemLite - Tarazepide (C28H24N4O2)

Structural Information

Molecular Formula

SMILES

CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=C5N3CCCC5=CC=C4)C6=CC=CC=C6

InChI

InChI=1S/C28H24N4O2/c1-31-22-15-6-5-14-21(22)24(18-9-3-2-4-10-18)29-26(28(31)34)30-27(33)23-17-20-12-7-11-19-13-8-16-32(23)25(19)20/h2-7,9-12,14-15,17,26H,8,13,16H2,1H3,(H,30,33)/t26-/m1/s1

InChIKey

CZPILLBHPRAPCB-AREMUKBSSA-N

Compound name

N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-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]+	449.19718	214.3
[M+Na]+	471.17912	222.0
[M-H]-	447.18262	223.6
[M+NH4]+	466.22372	223.1
[M+K]+	487.15306	217.6
[M+H-H2O]+	431.18716	203.1
[M+HCOO]-	493.18810	228.4
[M+CH3COO]-	507.20375	221.6
[M+Na-2H]-	469.16457	215.8
[M]+	448.18935	212.3
[M]-	448.19045	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.19718

214.3

[M+Na]+

471.17912

222.0

[M-H]-

447.18262

223.6

[M+NH4]+

466.22372

223.1

[M+K]+

487.15306

217.6

[M+H-H2O]+

431.18716

203.1

[M+HCOO]-

493.18810

228.4

[M+CH3COO]-

507.20375

221.6

[M+Na-2H]-

469.16457

215.8

[M]+

448.18935

212.3

[M]-

448.19045

212.3

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

Tarazepide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe