PubChemLite - Schembl30705130 (C21H28N2O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C21H28N2O4/c1-15(2)18-14-27-21-10-11-22(12-17(21)8-9-19(24)23(18)21)20(25)26-13-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3/t17-,18-,21-/m1/s1

InChIKey

SXDASTIPMWCDRP-DBXWQHBBSA-N

Compound name

benzyl (3S,7aR,11aR)-5-oxo-3-propan-2-yl-2,3,6,7,7a,8,10,11-octahydro-[1,3]oxazolo[2,3-j][1,6]naphthyridine-9-carboxylate

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]+	373.21218	190.7
[M+Na]+	395.19412	193.8
[M-H]-	371.19762	195.8
[M+NH4]+	390.23872	203.3
[M+K]+	411.16806	191.6
[M+H-H2O]+	355.20216	181.1
[M+HCOO]-	417.20310	199.9
[M+CH3COO]-	431.21875	216.2
[M+Na-2H]-	393.17957	188.9
[M]+	372.20435	187.6
[M]-	372.20545	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

373.21218

190.7

[M+Na]+

395.19412

193.8

[M-H]-

371.19762

195.8

[M+NH4]+

390.23872

203.3

[M+K]+

411.16806

191.6

[M+H-H2O]+

355.20216

181.1

[M+HCOO]-

417.20310

199.9

[M+CH3COO]-

431.21875

216.2

[M+Na-2H]-

393.17957

188.9

[M]+

372.20435

187.6

[M]-

372.20545

187.6

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

Schembl30705130

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe