PubChemLite - Chembl327277 (C30H47N3O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCCOC4)O

InChI

InChI=1S/C30H47N3O5/c1-30(2,3)32-28(35)26-17-22-12-7-8-13-23(22)18-33(26)19-27(34)25(16-21-10-5-4-6-11-21)31-29(36)38-24-14-9-15-37-20-24/h4-6,10-11,22-27,34H,7-9,12-20H2,1-3H3,(H,31,36)(H,32,35)/t22-,23+,24-,25-,26-,27+/m0/s1

InChIKey

FNTQXASNMYZUHY-HBEKHWMPSA-N

Compound name

[(3S)-oxan-3-yl] N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	530.35884	226.7
[M+Na]+	552.34078	219.6
[M-H]-	528.34428	230.1
[M+NH4]+	547.38538	227.2
[M+K]+	568.31472	218.5
[M+H-H2O]+	512.34882	215.9
[M+HCOO]-	574.34976	229.0
[M+CH3COO]-	588.36541	250.3
[M+Na-2H]-	550.32623	222.2
[M]+	529.35101	217.3
[M]-	529.35211	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.35884

226.7

[M+Na]+

552.34078

219.6

[M-H]-

528.34428

230.1

[M+NH4]+

547.38538

227.2

[M+K]+

568.31472

218.5

[M+H-H2O]+

512.34882

215.9

[M+HCOO]-

574.34976

229.0

[M+CH3COO]-

588.36541

250.3

[M+Na-2H]-

550.32623

222.2

[M]+

529.35101

217.3

[M]-

529.35211

217.3

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

Chembl327277

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe