136522-17-3 (C24H39N3O2)

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)N)O

InChI

InChI=1S/C24H39N3O2/c1-24(2,3)26-23(29)21-14-18-11-7-8-12-19(18)15-27(21)16-22(28)20(25)13-17-9-5-4-6-10-17/h4-6,9-10,18-22,28H,7-8,11-16,25H2,1-3H3,(H,26,29)/t18-,19+,20-,21-,22+/m0/s1

InChIKey

YJRJYYPXNAHNMD-LILSUDLASA-N

Compound name

(3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide

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]+	402.311506	200.8
[M+Na]+	424.293448	198.7
[M-H]-	400.296954	202.1
[M+NH4]+	419.338053	209.0
[M+K]+	440.267388	194.7
[M+H-H2O]+	384.301490	191.9
[M+HCOO]-	446.302431	208.8
[M+CH3COO]-	460.318081	228.7
[M+Na-2H]-	422.278896	197.9
[M]+	401.30368142	191.8
[M]-	401.30477858	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.311506

200.8

[M+Na]+

424.293448

198.7

[M-H]-

400.296954

202.1

[M+NH4]+

419.338053

209.0

[M+K]+

440.267388

194.7

[M+H-H2O]+

384.301490

191.9

[M+HCOO]-

446.302431

208.8

[M+CH3COO]-

460.318081

228.7

[M+Na-2H]-

422.278896

197.9

[M]+

401.30368142

191.8

[M]-

401.30477858

191.8

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

136522-17-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe