PubChemLite - N-prolylemetine (C34H47N3O5)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4C(=O)C6CCCN6)OC)OC)OC)OC

InChI

InChI=1S/C34H47N3O5/c1-6-21-20-36-12-9-22-16-30(39-2)32(41-4)18-25(22)28(36)14-24(21)15-29-26-19-33(42-5)31(40-3)17-23(26)10-13-37(29)34(38)27-8-7-11-35-27/h16-19,21,24,27-29,35H,6-15,20H2,1-5H3

InChIKey

AWSZAKCFFVUULY-UHFFFAOYSA-N

Compound name

[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyrrolidin-2-ylmethanone

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]+	578.35884	247.2
[M+Na]+	600.34078	247.3
[M-H]-	576.34428	251.0
[M+NH4]+	595.38538	249.6
[M+K]+	616.31472	241.2
[M+H-H2O]+	560.34882	233.9
[M+HCOO]-	622.34976	247.5
[M+CH3COO]-	636.36541	248.5
[M+Na-2H]-	598.32623	237.2
[M]+	577.35101	243.8
[M]-	577.35211	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.35884

247.2

[M+Na]+

600.34078

247.3

[M-H]-

576.34428

251.0

[M+NH4]+

595.38538

249.6

[M+K]+

616.31472

241.2

[M+H-H2O]+

560.34882

233.9

[M+HCOO]-

622.34976

247.5

[M+CH3COO]-

636.36541

248.5

[M+Na-2H]-

598.32623

237.2

[M]+

577.35101

243.8

[M]-

577.35211

243.8

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

N-prolylemetine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe