PubChemLite - Schembl30705118 (C19H27N3O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H27N3O2/c1-14(2)17-13-24-19-7-9-21(11-15-4-3-8-20-10-15)12-16(19)5-6-18(23)22(17)19/h3-4,8,10,14,16-17H,5-7,9,11-13H2,1-2H3/t16-,17-,19-/m1/s1

InChIKey

NKLVBNYVCMQVAE-ZHALLVOQSA-N

Compound name

(3S,7aR,11aR)-3-propan-2-yl-9-(pyridin-3-ylmethyl)-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]+	330.21761	182.0
[M+Na]+	352.19955	186.2
[M-H]-	328.20305	185.8
[M+NH4]+	347.24415	195.1
[M+K]+	368.17349	182.8
[M+H-H2O]+	312.20759	171.2
[M+HCOO]-	374.20853	191.0
[M+CH3COO]-	388.22418	189.9
[M+Na-2H]-	350.18500	181.4
[M]+	329.20978	177.2
[M]-	329.21088	177.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.21761

182.0

[M+Na]+

352.19955

186.2

[M-H]-

328.20305

185.8

[M+NH4]+

347.24415

195.1

[M+K]+

368.17349

182.8

[M+H-H2O]+

312.20759

171.2

[M+HCOO]-

374.20853

191.0

[M+CH3COO]-

388.22418

189.9

[M+Na-2H]-

350.18500

181.4

[M]+

329.20978

177.2

[M]-

329.21088

177.2

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

Schembl30705118

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe