PubChemLite - Schembl26946303 (C23H31N3O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2CN(CC3)CC4=CC5=CC=CC=C5N4C

InChI

InChI=1S/C23H31N3O2/c1-16(2)21-15-28-23-10-11-25(13-18(23)8-9-22(27)26(21)23)14-19-12-17-6-4-5-7-20(17)24(19)3/h4-7,12,16,18,21H,8-11,13-15H2,1-3H3/t18-,21-,23-/m1/s1

InChIKey

ZKFXEQBVGKSCBM-JMUQELJHSA-N

Compound name

(3S,7aR,11aR)-9-[(1-methylindol-2-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]+	382.24892	195.4
[M+Na]+	404.23086	201.7
[M-H]-	380.23436	201.3
[M+NH4]+	399.27546	209.8
[M+K]+	420.20480	196.8
[M+H-H2O]+	364.23890	185.4
[M+HCOO]-	426.23984	204.9
[M+CH3COO]-	440.25549	203.6
[M+Na-2H]-	402.21631	191.7
[M]+	381.24109	193.8
[M]-	381.24219	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.24892

195.4

[M+Na]+

404.23086

201.7

[M-H]-

380.23436

201.3

[M+NH4]+

399.27546

209.8

[M+K]+

420.20480

196.8

[M+H-H2O]+

364.23890

185.4

[M+HCOO]-

426.23984

204.9

[M+CH3COO]-

440.25549

203.6

[M+Na-2H]-

402.21631

191.7

[M]+

381.24109

193.8

[M]-

381.24219

193.8

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

Schembl26946303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe