PubChemLite - Chembl5196810 (C21H30N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)CN2CC[C@@]34[C@@H](C2)CCC(=O)N3[C@H](CO4)C(C)C

InChI

InChI=1S/C21H30N2O2/c1-15(2)19-14-25-21-10-11-22(12-17-6-4-16(3)5-7-17)13-18(21)8-9-20(24)23(19)21/h4-7,15,18-19H,8-14H2,1-3H3/t18-,19-,21-/m1/s1

InChIKey

ZVMMRGRHKMYGGP-SFHLNBCPSA-N

Compound name

(3S,7aR,11aR)-9-[(4-methylphenyl)methyl]-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	186.4
[M+Na]+	365.21996	190.7
[M-H]-	341.22346	191.7
[M+NH4]+	360.26456	200.8
[M+K]+	381.19390	187.0
[M+H-H2O]+	325.22800	176.7
[M+HCOO]-	387.22894	196.0
[M+CH3COO]-	401.24459	194.6
[M+Na-2H]-	363.20541	184.4
[M]+	342.23019	182.2
[M]-	342.23129	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.23802

186.4

[M+Na]+

365.21996

190.7

[M-H]-

341.22346

191.7

[M+NH4]+

360.26456

200.8

[M+K]+

381.19390

187.0

[M+H-H2O]+

325.22800

176.7

[M+HCOO]-

387.22894

196.0

[M+CH3COO]-

401.24459

194.6

[M+Na-2H]-

363.20541

184.4

[M]+

342.23019

182.2

[M]-

342.23129

182.2

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

Chembl5196810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe