Ns00073297 (C19H25N3O3)

Structural Information

Molecular Formula

SMILES

CCC[C@@H]1C(=O)C2=C(N=C(N2)[C@H]3C[C@H]4C[C@@H]3[C@H]5[C@@H]4O5)N(C1=O)CCC

InChI

InChI=1S/C19H25N3O3/c1-3-5-10-14(23)13-18(22(6-4-2)19(10)24)21-17(20-13)12-8-9-7-11(12)16-15(9)25-16/h9-12,15-16H,3-8H2,1-2H3,(H,20,21)/t9-,10-,11+,12+,15-,16+/m1/s1

InChIKey

NJYNSYQBNSDGIQ-RJSFJBSNSA-N

Compound name

(6R)-2-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-4,6-dipropyl-1H-imidazo[4,5-b]pyridine-5,7-dione

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]+	344.196876	190.3
[M+Na]+	366.178818	201.0
[M-H]-	342.182324	194.3
[M+NH4]+	361.223423	202.4
[M+K]+	382.152758	193.4
[M+H-H2O]+	326.186860	185.2
[M+HCOO]-	388.187801	200.6
[M+CH3COO]-	402.203451	199.2
[M+Na-2H]-	364.164266	185.0
[M]+	343.18905142	195.2
[M]-	343.19014858	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.196876

190.3

[M+Na]+

366.178818

201.0

[M-H]-

342.182324

194.3

[M+NH4]+

361.223423

202.4

[M+K]+

382.152758

193.4

[M+H-H2O]+

326.186860

185.2

[M+HCOO]-

388.187801

200.6

[M+CH3COO]-

402.203451

199.2

[M+Na-2H]-

364.164266

185.0

[M]+

343.18905142

195.2

[M]-

343.19014858

195.2

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

Ns00073297

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe