PubChemLite - 2-aminostrychnidin-10-one (C21H23N3O2)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=CCOC4CC(=O)N5C6[C@H]4[C@H]3C[C@H]2[C@@]61C7=C5C=CC(=C7)N

InChI

InChI=1S/C21H23N3O2/c22-12-1-2-15-14(7-12)21-4-5-23-10-11-3-6-26-16-9-18(25)24(15)20(21)19(16)13(11)8-17(21)23/h1-3,7,13,16-17,19-20H,4-6,8-10,22H2/t13-,16?,17-,19-,20?,21+/m0/s1

InChIKey

NRGHCWQGTHPFTE-XBPPHNHDSA-N

Compound name

(4aR,5aS,8aR,15bR)-10-amino-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-14-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]+	350.18630	178.5
[M+Na]+	372.16824	184.9
[M-H]-	348.17174	182.3
[M+NH4]+	367.21284	198.1
[M+K]+	388.14218	178.9
[M+H-H2O]+	332.17628	170.5
[M+HCOO]-	394.17722	183.7
[M+CH3COO]-	408.19287	186.4
[M+Na-2H]-	370.15369	179.9
[M]+	349.17847	174.7
[M]-	349.17957	174.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.18630

178.5

[M+Na]+

372.16824

184.9

[M-H]-

348.17174

182.3

[M+NH4]+

367.21284

198.1

[M+K]+

388.14218

178.9

[M+H-H2O]+

332.17628

170.5

[M+HCOO]-

394.17722

183.7

[M+CH3COO]-

408.19287

186.4

[M+Na-2H]-

370.15369

179.9

[M]+

349.17847

174.7

[M]-

349.17957

174.7

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

2-aminostrychnidin-10-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe