PubChemLite - Chlorhydrate de raubasinate de n-beta-ethylpiperidine [french] (C27H35N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OCCN5CCCCC5)NC6=CC=CC=C46

InChI

InChI=1S/C27H35N3O3/c1-18-22-16-30-12-9-20-19-7-3-4-8-24(19)28-26(20)25(30)15-21(22)23(17-33-18)27(31)32-14-13-29-10-5-2-6-11-29/h3-4,7-8,17-18,21-22,25,28H,2,5-6,9-16H2,1H3/t18-,21-,22+,25-/m0/s1

InChIKey

DZMQINRKJCBOEH-WLNCWMDYSA-N

Compound name

2-piperidin-1-ylethyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate

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]+	450.27513	208.9
[M+Na]+	472.25707	210.8
[M-H]-	448.26057	211.3
[M+NH4]+	467.30167	216.1
[M+K]+	488.23101	204.4
[M+H-H2O]+	432.26511	196.4
[M+HCOO]-	494.26605	210.8
[M+CH3COO]-	508.28170	212.9
[M+Na-2H]-	470.24252	206.0
[M]+	449.26730	202.3
[M]-	449.26840	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.27513

208.9

[M+Na]+

472.25707

210.8

[M-H]-

448.26057

211.3

[M+NH4]+

467.30167

216.1

[M+K]+

488.23101

204.4

[M+H-H2O]+

432.26511

196.4

[M+HCOO]-

494.26605

210.8

[M+CH3COO]-

508.28170

212.9

[M+Na-2H]-

470.24252

206.0

[M]+

449.26730

202.3

[M]-

449.26840

202.3

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

Chlorhydrate de raubasinate de n-beta-ethylpiperidine [french]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe