PubChemLite - 39890-29-4 (C29H37N3O4)

Structural Information

Molecular Formula

SMILES

C1CCCN(CC1)C(=O)CN2CCN(CC2)CC3COC4(O3)C5=CC=CC=C5COC6=CC=CC=C46

InChI

InChI=1S/C29H37N3O4/c33-28(32-13-7-1-2-8-14-32)20-31-17-15-30(16-18-31)19-24-22-35-29(36-24)25-10-4-3-9-23(25)21-34-27-12-6-5-11-26(27)29/h3-6,9-12,24H,1-2,7-8,13-22H2

InChIKey

HWUWZBPFWRKNPE-UHFFFAOYSA-N

Compound name

1-(azepan-1-yl)-2-[4-(spiro[1,3-dioxolane-2,11'-6H-benzo[c][1]benzoxepine]-4-ylmethyl)piperazin-1-yl]ethanone

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]+	492.28568	216.3
[M+Na]+	514.26762	220.0
[M-H]-	490.27112	226.2
[M+NH4]+	509.31222	219.8
[M+K]+	530.24156	217.7
[M+H-H2O]+	474.27566	205.4
[M+HCOO]-	536.27660	219.4
[M+CH3COO]-	550.29225	219.9
[M+Na-2H]-	512.25307	212.7
[M]+	491.27785	206.8
[M]-	491.27895	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.28568

216.3

[M+Na]+

514.26762

220.0

[M-H]-

490.27112

226.2

[M+NH4]+

509.31222

219.8

[M+K]+

530.24156

217.7

[M+H-H2O]+

474.27566

205.4

[M+HCOO]-

536.27660

219.4

[M+CH3COO]-

550.29225

219.9

[M+Na-2H]-

512.25307

212.7

[M]+

491.27785

206.8

[M]-

491.27895

206.8

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

39890-29-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe