PubChemLite - Schembl30705124 (C21H30N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C21H30N2O2/c1-16(2)19-15-25-21-11-13-22(12-10-17-6-4-3-5-7-17)14-18(21)8-9-20(24)23(19)21/h3-7,16,18-19H,8-15H2,1-2H3/t18-,19-,21-/m1/s1

InChIKey

QSTCHPVVKRNZJL-SFHLNBCPSA-N

Compound name

(3S,7aR,11aR)-9-(2-phenylethyl)-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridin-5-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]+	343.23802	186.3
[M+Na]+	365.21996	189.6
[M-H]-	341.22346	191.2
[M+NH4]+	360.26456	200.3
[M+K]+	381.19390	186.0
[M+H-H2O]+	325.22800	176.2
[M+HCOO]-	387.22894	195.9
[M+CH3COO]-	401.24459	194.1
[M+Na-2H]-	363.20541	184.9
[M]+	342.23019	181.6
[M]-	342.23129	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.23802

186.3

[M+Na]+

365.21996

189.6

[M-H]-

341.22346

191.2

[M+NH4]+

360.26456

200.3

[M+K]+

381.19390

186.0

[M+H-H2O]+

325.22800

176.2

[M+HCOO]-

387.22894

195.9

[M+CH3COO]-

401.24459

194.1

[M+Na-2H]-

363.20541

184.9

[M]+

342.23019

181.6

[M]-

342.23129

181.6

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

Schembl30705124

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe