PubChemLite - Schembl30705142 (C21H28N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H28N2O3/c1-15(2)18-14-26-21-10-11-22(13-17(21)8-9-19(24)23(18)21)20(25)12-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1

InChIKey

KZYKAHBYXDWQMO-DBXWQHBBSA-N

Compound name

(3S,7aR,11aR)-9-(2-phenylacetyl)-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]+	357.21728	188.0
[M+Na]+	379.19922	191.2
[M-H]-	355.20272	193.1
[M+NH4]+	374.24382	201.3
[M+K]+	395.17316	188.3
[M+H-H2O]+	339.20726	178.4
[M+HCOO]-	401.20820	197.0
[M+CH3COO]-	415.22385	195.7
[M+Na-2H]-	377.18467	185.9
[M]+	356.20945	183.5
[M]-	356.21055	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

357.21728

188.0

[M+Na]+

379.19922

191.2

[M-H]-

355.20272

193.1

[M+NH4]+

374.24382

201.3

[M+K]+

395.17316

188.3

[M+H-H2O]+

339.20726

178.4

[M+HCOO]-

401.20820

197.0

[M+CH3COO]-

415.22385

195.7

[M+Na-2H]-

377.18467

185.9

[M]+

356.20945

183.5

[M]-

356.21055

183.5

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

Schembl30705142

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe