PubChemLite - Af-dx 384 (C27H38N6O2)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)CC1CCCCN1CCNC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4

InChI

InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)

InChIKey

MZDYABXXPZNUCT-UHFFFAOYSA-N

Compound name

N-[2-[2-[(dipropylamino)methyl]piperidin-1-yl]ethyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-11-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]+	479.31291	220.4
[M+Na]+	501.29485	228.0
[M+NH4]+	496.33945	223.9
[M+K]+	517.26879	222.1
[M-H]-	477.29835	222.4
[M+Na-2H]-	499.28030	222.3
[M]+	478.30508	221.6
[M]-	478.30618	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.31291

220.4

[M+Na]+

501.29485

228.0

[M+NH4]+

496.33945

223.9

[M+K]+

517.26879

222.1

[M-H]-

477.29835

222.4

[M+Na-2H]-

499.28030

222.3

[M]+

478.30508

221.6

[M]-

478.30618

221.6

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

Af-dx 384

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe