59496-26-3 (C23H27N3O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCCN1C(=O)C2[C@@H]3C[C@H](C2C1=O)C(C3)OC(=O)C4=CNC5=CC=CC=C54

InChI

InChI=1S/C23H27N3O4/c1-25(2)8-5-9-26-21(27)19-13-10-15(20(19)22(26)28)18(11-13)30-23(29)16-12-24-17-7-4-3-6-14(16)17/h3-4,6-7,12-13,15,18-20,24H,5,8-11H2,1-2H3/t13-,15+,18?,19?,20?/m1/s1

InChIKey

DERUTCGXSAXUIT-GMXYRAMJSA-N

Compound name

[(1R,7R)-4-[3-(dimethylamino)propyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-8-yl] 1H-indole-3-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]+	410.207436	198.9
[M+Na]+	432.189378	205.2
[M-H]-	408.192884	205.8
[M+NH4]+	427.233983	217.2
[M+K]+	448.163318	201.5
[M+H-H2O]+	392.197420	194.1
[M+HCOO]-	454.198361	215.5
[M+CH3COO]-	468.214011	208.3
[M+Na-2H]-	430.174826	192.6
[M]+	409.19961142	203.5
[M]-	409.20070858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.207436

198.9

[M+Na]+

432.189378

205.2

[M-H]-

408.192884

205.8

[M+NH4]+

427.233983

217.2

[M+K]+

448.163318

201.5

[M+H-H2O]+

392.197420

194.1

[M+HCOO]-

454.198361

215.5

[M+CH3COO]-

468.214011

208.3

[M+Na-2H]-

430.174826

192.6

[M]+

409.19961142

203.5

[M]-

409.20070858

203.5

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

59496-26-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe