PubChemLite - Chembl347650 (C28H28N4O2)

Structural Information

Molecular Formula

SMILES

C1C(CC2=CC=CC=C21)C(=O)N[C@H](CC3=CC=CC4=CC=CC=C43)C(=O)NCCC5=CN=CN5

InChI

InChI=1S/C28H28N4O2/c33-27(23-14-20-7-1-2-8-21(20)15-23)32-26(28(34)30-13-12-24-17-29-18-31-24)16-22-10-5-9-19-6-3-4-11-25(19)22/h1-11,17-18,23,26H,12-16H2,(H,29,31)(H,30,34)(H,32,33)/t26-/m1/s1

InChIKey

SCTKIRVLFRCMEU-AREMUKBSSA-N

Compound name

N-[(2R)-1-[2-(1H-imidazol-5-yl)ethylamino]-3-naphthalen-1-yl-1-oxopropan-2-yl]-2,3-dihydro-1H-indene-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]+	453.22850	205.5
[M+Na]+	475.21044	208.0
[M-H]-	451.21394	212.8
[M+NH4]+	470.25504	214.5
[M+K]+	491.18438	201.1
[M+H-H2O]+	435.21848	195.1
[M+HCOO]-	497.21942	223.0
[M+CH3COO]-	511.23507	212.2
[M+Na-2H]-	473.19589	205.6
[M]+	452.22067	204.1
[M]-	452.22177	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22850

205.5

[M+Na]+

475.21044

208.0

[M-H]-

451.21394

212.8

[M+NH4]+

470.25504

214.5

[M+K]+

491.18438

201.1

[M+H-H2O]+

435.21848

195.1

[M+HCOO]-

497.21942

223.0

[M+CH3COO]-

511.23507

212.2

[M+Na-2H]-

473.19589

205.6

[M]+

452.22067

204.1

[M]-

452.22177

204.1

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

Chembl347650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe