PubChemLite - Chembl5171834 (C20H27ClN2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC=C(C=C4)Cl

InChI

InChI=1S/C20H27ClN2O2/c1-14(2)18-13-25-20-9-10-22(11-15-3-6-17(21)7-4-15)12-16(20)5-8-19(24)23(18)20/h3-4,6-7,14,16,18H,5,8-13H2,1-2H3/t16-,18-,20-/m1/s1

InChIKey

ODUYWULJYRWPSN-YVWKXTFCSA-N

Compound name

(3S,7aR,11aR)-9-[(4-chlorophenyl)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]+	363.18340	189.2
[M+Na]+	385.16534	194.6
[M-H]-	361.16884	194.4
[M+NH4]+	380.20994	203.6
[M+K]+	401.13928	189.7
[M+H-H2O]+	345.17338	179.9
[M+HCOO]-	407.17432	194.5
[M+CH3COO]-	421.18997	197.4
[M+Na-2H]-	383.15079	187.2
[M]+	362.17557	186.8
[M]-	362.17667	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18340

189.2

[M+Na]+

385.16534

194.6

[M-H]-

361.16884

194.4

[M+NH4]+

380.20994

203.6

[M+K]+

401.13928

189.7

[M+H-H2O]+

345.17338

179.9

[M+HCOO]-

407.17432

194.5

[M+CH3COO]-

421.18997

197.4

[M+Na-2H]-

383.15079

187.2

[M]+

362.17557

186.8

[M]-

362.17667

186.8

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

Chembl5171834

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe