PubChemLite - Semagacestat (C19H27N3O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2CCN(C1=O)C)NC(=O)[C@H](C(C)C)O

InChI

InChI=1S/C19H27N3O4/c1-11(2)16(23)18(25)20-12(3)17(24)21-15-14-8-6-5-7-13(14)9-10-22(4)19(15)26/h5-8,11-12,15-16,23H,9-10H2,1-4H3,(H,20,25)(H,21,24)/t12-,15-,16-/m0/s1

InChIKey

PKXWXXPNHIWQHW-RCBQFDQVSA-N

Compound name

(2S)-2-hydroxy-3-methyl-N-[(2S)-1-[[(5S)-3-methyl-4-oxo-2,5-dihydro-1H-3-benzazepin-5-yl]amino]-1-oxopropan-2-yl]butanamide

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]+	362.20744	182.4
[M+Na]+	384.18938	183.7
[M-H]-	360.19288	184.9
[M+NH4]+	379.23398	192.6
[M+K]+	400.16332	187.8
[M+H-H2O]+	344.19742	175.2
[M+HCOO]-	406.19836	196.2
[M+CH3COO]-	420.21401	222.2
[M+Na-2H]-	382.17483	179.8
[M]+	361.19961	177.9
[M]-	361.20071	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.20744

182.4

[M+Na]+

384.18938

183.7

[M-H]-

360.19288

184.9

[M+NH4]+

379.23398

192.6

[M+K]+

400.16332

187.8

[M+H-H2O]+

344.19742

175.2

[M+HCOO]-

406.19836

196.2

[M+CH3COO]-

420.21401

222.2

[M+Na-2H]-

382.17483

179.8

[M]+

361.19961

177.9

[M]-

361.20071

177.9

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

Semagacestat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe