PubChemLite - 39890-28-3 (C27H33N3O5)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CC2COC3(O2)C4=CC=CC=C4COC5=CC=CC=C35)CC(=O)N6CCOCC6

InChI

InChI=1S/C27H33N3O5/c31-26(30-13-15-32-16-14-30)18-29-11-9-28(10-12-29)17-22-20-34-27(35-22)23-6-2-1-5-21(23)19-33-25-8-4-3-7-24(25)27/h1-8,22H,9-20H2

InChIKey

HYACMBARUXMPCB-UHFFFAOYSA-N

Compound name

1-morpholin-4-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]+	480.24931	212.4
[M+Na]+	502.23125	214.0
[M-H]-	478.23475	222.1
[M+NH4]+	497.27585	214.5
[M+K]+	518.20519	215.2
[M+H-H2O]+	462.23929	199.6
[M+HCOO]-	524.24023	214.6
[M+CH3COO]-	538.25588	216.9
[M+Na-2H]-	500.21670	210.0
[M]+	479.24148	204.7
[M]-	479.24258	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.24931

212.4

[M+Na]+

502.23125

214.0

[M-H]-

478.23475

222.1

[M+NH4]+

497.27585

214.5

[M+K]+

518.20519

215.2

[M+H-H2O]+

462.23929

199.6

[M+HCOO]-

524.24023

214.6

[M+CH3COO]-

538.25588

216.9

[M+Na-2H]-

500.21670

210.0

[M]+

479.24148

204.7

[M]-

479.24258

204.7

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

39890-28-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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