PubChemLite - 69628-29-1 (C26H25N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5C(=O)NC6=C4N=CC=C6

InChI

InChI=1S/C26H25N5O4/c32-24(31-21-6-2-1-4-19(21)26(33)28-20-5-3-9-27-25(20)31)16-30-12-10-29(11-13-30)15-18-7-8-22-23(14-18)35-17-34-22/h1-9,14H,10-13,15-17H2,(H,28,33)

InChIKey

YAFNYUZMXXSYHZ-UHFFFAOYSA-N

Compound name

11-[2-[4-(1,3-benzodioxol-5-ylmethyl)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]+	472.19792	213.7
[M+Na]+	494.17986	219.3
[M-H]-	470.18336	219.8
[M+NH4]+	489.22446	215.1
[M+K]+	510.15380	216.8
[M+H-H2O]+	454.18790	200.0
[M+HCOO]-	516.18884	218.0
[M+CH3COO]-	530.20449	218.4
[M+Na-2H]-	492.16531	212.6
[M]+	471.19009	208.5
[M]-	471.19119	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19792

213.7

[M+Na]+

494.17986

219.3

[M-H]-

470.18336

219.8

[M+NH4]+

489.22446

215.1

[M+K]+

510.15380

216.8

[M+H-H2O]+

454.18790

200.0

[M+HCOO]-

516.18884

218.0

[M+CH3COO]-

530.20449

218.4

[M+Na-2H]-

492.16531

212.6

[M]+

471.19009

208.5

[M]-

471.19119

208.5

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

69628-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe