PubChemLite - Bibn 99 (C31H42ClN5O3)

Structural Information

Molecular Formula

SMILES

CCCC(C)(C)C(=O)N(CC)CCCC1CCN(CC1)CC(=O)N2C3=C(C=C(C=C3)Cl)C(=O)NC4=C2N=CC=C4

InChI

InChI=1S/C31H42ClN5O3/c1-5-15-31(3,4)30(40)36(6-2)17-8-9-22-13-18-35(19-14-22)21-27(38)37-26-12-11-23(32)20-24(26)29(39)34-25-10-7-16-33-28(25)37/h7,10-12,16,20,22H,5-6,8-9,13-15,17-19,21H2,1-4H3,(H,34,39)

InChIKey

LUPAFPUKESJDMZ-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-(8-chloro-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)-2-oxoethyl]piperidin-4-yl]propyl]-N-ethyl-2,2-dimethylpentanamide

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]+	568.30488	238.1
[M+Na]+	590.28682	246.2
[M+NH4]+	585.33142	240.7
[M+K]+	606.26076	240.8
[M-H]-	566.29032	238.7
[M+Na-2H]-	588.27227	238.7
[M]+	567.29705	239.4
[M]-	567.29815	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.30488

238.1

[M+Na]+

590.28682

246.2

[M+NH4]+

585.33142

240.7

[M+K]+

606.26076

240.8

[M-H]-

566.29032

238.7

[M+Na-2H]-

588.27227

238.7

[M]+

567.29705

239.4

[M]-

567.29815

239.4

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

Bibn 99

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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