118290-27-0 (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]+	479.312906	220.3
[M+Na]+	501.294848	221.4
[M-H]-	477.298354	222.6
[M+NH4]+	496.339453	223.3
[M+K]+	517.268788	219.7
[M+H-H2O]+	461.302890	206.6
[M+HCOO]-	523.303831	229.4
[M+CH3COO]-	537.319481	243.9
[M+Na-2H]-	499.280296	220.3
[M]+	478.30508142	215.1
[M]-	478.30617858	215.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.312906

220.3

[M+Na]+

501.294848

221.4

[M-H]-

477.298354

222.6

[M+NH4]+

496.339453

223.3

[M+K]+

517.268788

219.7

[M+H-H2O]+

461.302890

206.6

[M+HCOO]-

523.303831

229.4

[M+CH3COO]-

537.319481

243.9

[M+Na-2H]-

499.280296

220.3

[M]+

478.30508142

215.1

[M]-

478.30617858

215.1

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

118290-27-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe