PubChemLite - 1-piperazineacetamide, n,n-dipropyl-4-(spiro(dibenz(b,e)oxepin-11(6h),2'-(1,3)dioxolan)-4'-ylmethyl)-, (z)-2-butenedioate (1:2) (C29H39N3O4)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35

InChI

InChI=1S/C29H39N3O4/c1-3-13-32(14-4-2)28(33)20-31-17-15-30(16-18-31)19-24-22-35-29(36-24)25-10-6-5-9-23(25)21-34-27-12-8-7-11-26(27)29/h5-12,24H,3-4,13-22H2,1-2H3

InChIKey

NCHVHJLMXMUYAF-UHFFFAOYSA-N

Compound name

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

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]+	494.30135	222.0
[M+Na]+	516.28329	223.3
[M-H]-	492.28679	231.3
[M+NH4]+	511.32789	227.3
[M+K]+	532.25723	224.5
[M+H-H2O]+	476.29133	210.7
[M+HCOO]-	538.29227	229.8
[M+CH3COO]-	552.30792	227.1
[M+Na-2H]-	514.26874	220.3
[M]+	493.29352	219.5
[M]-	493.29462	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.30135

222.0

[M+Na]+

516.28329

223.3

[M-H]-

492.28679

231.3

[M+NH4]+

511.32789

227.3

[M+K]+

532.25723

224.5

[M+H-H2O]+

476.29133

210.7

[M+HCOO]-

538.29227

229.8

[M+CH3COO]-

552.30792

227.1

[M+Na-2H]-

514.26874

220.3

[M]+

493.29352

219.5

[M]-

493.29462

219.5

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

1-piperazineacetamide, n,n-dipropyl-4-(spiro(dibenz(b,e)oxepin-11(6h),2'-(1,3)dioxolan)-4'-ylmethyl)-, (z)-2-butenedioate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe