PubChemLite - 11-((4-cinnamyl-1-piperzinyl)acetyl)-5,11-dihydro-6h-pyrido(2,3-b)(1,4)benzodiazepin-6-one (C27H27N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C/C=C/C2=CC=CC=C2)CC(=O)N3C4=CC=CC=C4C(=O)NC5=C3N=CC=C5

InChI

InChI=1S/C27H27N5O2/c33-25(20-31-18-16-30(17-19-31)15-7-10-21-8-2-1-3-9-21)32-24-13-5-4-11-22(24)27(34)29-23-12-6-14-28-26(23)32/h1-14H,15-20H2,(H,29,34)/b10-7+

InChIKey

WDYOLFBUUJYHSP-JXMROGBWSA-N

Compound name

11-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one

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]+	454.22374	216.4
[M+Na]+	476.20568	220.7
[M-H]-	452.20918	219.3
[M+NH4]+	471.25028	218.3
[M+K]+	492.17962	215.1
[M+H-H2O]+	436.21372	201.5
[M+HCOO]-	498.21466	222.8
[M+CH3COO]-	512.23031	220.1
[M+Na-2H]-	474.19113	217.0
[M]+	453.21591	208.2
[M]-	453.21701	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.22374

216.4

[M+Na]+

476.20568

220.7

[M-H]-

452.20918

219.3

[M+NH4]+

471.25028

218.3

[M+K]+

492.17962

215.1

[M+H-H2O]+

436.21372

201.5

[M+HCOO]-

498.21466

222.8

[M+CH3COO]-

512.23031

220.1

[M+Na-2H]-

474.19113

217.0

[M]+

453.21591

208.2

[M]-

453.21701

208.2

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

11-((4-cinnamyl-1-piperzinyl)acetyl)-5,11-dihydro-6h-pyrido(2,3-b)(1,4)benzodiazepin-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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