Brn 5779821 (C28H39N3O2)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)CCN1C(CC2=C(C1C3=CC(=C(C=C3)OC)OC)NC4=CC=CC=C24)C

InChI

InChI=1S/C28H39N3O2/c1-6-14-30(15-7-2)16-17-31-20(3)18-23-22-10-8-9-11-24(22)29-27(23)28(31)21-12-13-25(32-4)26(19-21)33-5/h8-13,19-20,28-29H,6-7,14-18H2,1-5H3

InChIKey

BXOBHUGRPCMTKB-UHFFFAOYSA-N

Compound name

N-[2-[1-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-N-propylpropan-1-amine

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]+	450.311506	217.7
[M+Na]+	472.293448	223.2
[M-H]-	448.296954	222.7
[M+NH4]+	467.338053	227.8
[M+K]+	488.267388	216.7
[M+H-H2O]+	432.301490	206.7
[M+HCOO]-	494.302431	233.3
[M+CH3COO]-	508.318081	241.1
[M+Na-2H]-	470.278896	215.4
[M]+	449.30368142	222.8
[M]-	449.30477858	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.311506

217.7

[M+Na]+

472.293448

223.2

[M-H]-

448.296954

222.7

[M+NH4]+

467.338053

227.8

[M+K]+

488.267388

216.7

[M+H-H2O]+

432.301490

206.7

[M+HCOO]-

494.302431

233.3

[M+CH3COO]-

508.318081

241.1

[M+Na-2H]-

470.278896

215.4

[M]+

449.30368142

222.8

[M]-

449.30477858

222.8

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

Brn 5779821

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe