PubChemLite - Schembl30705169 (C26H33N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC(=NC5=CC=CC=C54)C6CC6

InChI

InChI=1S/C26H33N3O2/c1-17(2)24-16-31-26-11-12-28(15-20(26)9-10-25(30)29(24)26)14-19-13-23(18-7-8-18)27-22-6-4-3-5-21(19)22/h3-6,13,17-18,20,24H,7-12,14-16H2,1-2H3/t20-,24-,26-/m1/s1

InChIKey

JWGKDBDSGCWPFW-OLLUBJOZSA-N

Compound name

(3S,7aR,11aR)-9-[(2-cyclopropylquinolin-4-yl)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]+	420.26454	210.5
[M+Na]+	442.24648	216.3
[M-H]-	418.24998	217.8
[M+NH4]+	437.29108	216.0
[M+K]+	458.22042	210.6
[M+H-H2O]+	402.25452	198.8
[M+HCOO]-	464.25546	216.4
[M+CH3COO]-	478.27111	216.1
[M+Na-2H]-	440.23193	206.7
[M]+	419.25671	208.2
[M]-	419.25781	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.26454

210.5

[M+Na]+

442.24648

216.3

[M-H]-

418.24998

217.8

[M+NH4]+

437.29108

216.0

[M+K]+

458.22042

210.6

[M+H-H2O]+

402.25452

198.8

[M+HCOO]-

464.25546

216.4

[M+CH3COO]-

478.27111

216.1

[M+Na-2H]-

440.23193

206.7

[M]+

419.25671

208.2

[M]-

419.25781

208.2

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

Schembl30705169

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe