PubChemLite - 3-[3-[[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1h-3-benzazepin-4-one;hydrochloride (C26H34N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2CC(=O)N(CCC2=C1)CCCNC[C@H]3CC4=CC(=C(C=C34)OC)OC)OC

InChI

InChI=1S/C26H34N2O5/c1-30-22-11-17-6-9-28(26(29)14-18(17)12-23(22)31-2)8-5-7-27-16-20-10-19-13-24(32-3)25(33-4)15-21(19)20/h11-13,15,20,27H,5-10,14,16H2,1-4H3/t20-/m1/s1

InChIKey

NMQMGNXUIKUPAF-HXUWFJFHSA-N

Compound name

3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one

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]+	455.25405	211.9
[M+Na]+	477.23599	215.2
[M-H]-	453.23949	218.8
[M+NH4]+	472.28059	214.9
[M+K]+	493.20993	218.9
[M+H-H2O]+	437.24403	198.4
[M+HCOO]-	499.24497	226.8
[M+CH3COO]-	513.26062	241.2
[M+Na-2H]-	475.22144	211.0
[M]+	454.24622	223.8
[M]-	454.24732	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.25405

211.9

[M+Na]+

477.23599

215.2

[M-H]-

453.23949

218.8

[M+NH4]+

472.28059

214.9

[M+K]+

493.20993

218.9

[M+H-H2O]+

437.24403

198.4

[M+HCOO]-

499.24497

226.8

[M+CH3COO]-

513.26062

241.2

[M+Na-2H]-

475.22144

211.0

[M]+

454.24622

223.8

[M]-

454.24732

223.8

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

3-[3-[[(7s)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1h-3-benzazepin-4-one;hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe