PubChemLite - Schembl31731942 (C20H26Cl2N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H26Cl2N2O2/c1-13(2)18-12-26-20-7-8-23(10-14-3-5-16(21)17(22)9-14)11-15(20)4-6-19(25)24(18)20/h3,5,9,13,15,18H,4,6-8,10-12H2,1-2H3/t15-,18-,20-/m1/s1

InChIKey

LEUPNOUJJXKLPW-XFQXTVEOSA-N

Compound name

(3S,7aR,11aR)-9-[(3,4-dichlorophenyl)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]+	397.14443	195.3
[M+Na]+	419.12637	201.9
[M-H]-	395.12987	200.0
[M+NH4]+	414.17097	209.0
[M+K]+	435.10031	196.1
[M+H-H2O]+	379.13441	186.5
[M+HCOO]-	441.13535	195.6
[M+CH3COO]-	455.15100	202.9
[M+Na-2H]-	417.11182	191.8
[M]+	396.13660	194.5
[M]-	396.13770	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14443

195.3

[M+Na]+

419.12637

201.9

[M-H]-

395.12987

200.0

[M+NH4]+

414.17097

209.0

[M+K]+

435.10031

196.1

[M+H-H2O]+

379.13441

186.5

[M+HCOO]-

441.13535

195.6

[M+CH3COO]-

455.15100

202.9

[M+Na-2H]-

417.11182

191.8

[M]+

396.13660

194.5

[M]-

396.13770

194.5

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

Schembl31731942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe