PubChemLite - Bibn 140 (C32H44N4O3)

Structural Information

Molecular Formula

SMILES

CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=CC=CC=C42

InChI

InChI=1S/C32H44N4O3/c1-5-19-32(3,4)31(39)35(6-2)20-11-12-24-17-21-34(22-18-24)23-29(37)36-27-15-9-7-13-25(27)30(38)33-26-14-8-10-16-28(26)36/h7-10,13-16,24H,5-6,11-12,17-23H2,1-4H3,(H,33,38)

InChIKey

LOAZWNRCWBWKAC-UHFFFAOYSA-N

Compound name

N-ethyl-2,2-dimethyl-N-[3-[1-[2-oxo-2-(6-oxo-5H-benzo[b][1,4]benzodiazepin-11-yl)ethyl]piperidin-4-yl]propyl]pentanamide

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]+	533.34868	234.0
[M+Na]+	555.33062	241.0
[M+NH4]+	550.37522	237.0
[M+K]+	571.30456	235.8
[M-H]-	531.33412	235.1
[M+Na-2H]-	553.31607	234.9
[M]+	532.34085	235.0
[M]-	532.34195	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.34868

234.0

[M+Na]+

555.33062

241.0

[M+NH4]+

550.37522

237.0

[M+K]+

571.30456

235.8

[M-H]-

531.33412

235.1

[M+Na-2H]-

553.31607

234.9

[M]+

532.34085

235.0

[M]-

532.34195

235.0

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

Bibn 140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe