74627-40-0 (C20H24N4O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](CC2([C@H]1CC3=CNC4=CC=CC2=C34)OC)CC(C#N)C(=O)N

InChI

InChI=1S/C20H24N4O2/c1-24-11-12(6-13(9-21)19(22)25)8-20(26-2)15-4-3-5-16-18(15)14(10-23-16)7-17(20)24/h3-5,10,12-13,17,23H,6-8,11H2,1-2H3,(H2,22,25)/t12-,13?,17-,20?/m1/s1

InChIKey

WDVBNWAIXDYMCJ-SHAGPBBNSA-N

Compound name

3-[(6aR,9R)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]-2-cyanopropanamide

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]+	353.197176	187.6
[M+Na]+	375.179118	196.7
[M-H]-	351.182624	186.9
[M+NH4]+	370.223723	201.7
[M+K]+	391.153058	186.8
[M+H-H2O]+	335.187160	173.3
[M+HCOO]-	397.188101	196.1
[M+CH3COO]-	411.203751	194.2
[M+Na-2H]-	373.164566	188.4
[M]+	352.18935142	180.9
[M]-	352.19044858	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.197176

187.6

[M+Na]+

375.179118

196.7

[M-H]-

351.182624

186.9

[M+NH4]+

370.223723

201.7

[M+K]+

391.153058

186.8

[M+H-H2O]+

335.187160

173.3

[M+HCOO]-

397.188101

196.1

[M+CH3COO]-

411.203751

194.2

[M+Na-2H]-

373.164566

188.4

[M]+

352.18935142

180.9

[M]-

352.19044858

180.9

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

74627-40-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe