PubChemLite - Chembl5206556 (C21H30N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H30N2O3/c1-15(2)19-14-26-21-10-11-22(12-16-4-7-18(25-3)8-5-16)13-17(21)6-9-20(24)23(19)21/h4-5,7-8,15,17,19H,6,9-14H2,1-3H3/t17-,19-,21-/m1/s1

InChIKey

YLBHJBBTUJVMCK-YFVAEKQCSA-N

Compound name

(3S,7aR,11aR)-9-[(4-methoxyphenyl)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]+	359.23293	189.1
[M+Na]+	381.21487	193.1
[M-H]-	357.21837	194.4
[M+NH4]+	376.25947	202.7
[M+K]+	397.18881	190.2
[M+H-H2O]+	341.22291	179.4
[M+HCOO]-	403.22385	198.9
[M+CH3COO]-	417.23950	197.2
[M+Na-2H]-	379.20032	187.4
[M]+	358.22510	186.3
[M]-	358.22620	186.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

359.23293

189.1

[M+Na]+

381.21487

193.1

[M-H]-

357.21837

194.4

[M+NH4]+

376.25947

202.7

[M+K]+

397.18881

190.2

[M+H-H2O]+

341.22291

179.4

[M+HCOO]-

403.22385

198.9

[M+CH3COO]-

417.23950

197.2

[M+Na-2H]-

379.20032

187.4

[M]+

358.22510

186.3

[M]-

358.22620

186.3

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

Chembl5206556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe