58322-94-4 (C21H29N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)O[C@H]3[C@@]2(CCC(=O)[C@H]3NC(=O)CN4CCN(CC4)C)C

InChI

InChI=1S/C21H29N3O3/c1-14-4-5-17-15(12-14)21(2)7-6-16(25)19(20(21)27-17)22-18(26)13-24-10-8-23(3)9-11-24/h4-5,12,19-20H,6-11,13H2,1-3H3,(H,22,26)/t19-,20-,21-/m1/s1

InChIKey

FRYRGWHRLSRAHQ-NJDAHSKKSA-N

Compound name

N-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-2-(4-methylpiperazin-1-yl)acetamide

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]+	372.228176	191.3
[M+Na]+	394.210118	196.1
[M-H]-	370.213624	196.3
[M+NH4]+	389.254723	204.7
[M+K]+	410.184058	192.5
[M+H-H2O]+	354.218160	182.1
[M+HCOO]-	416.219101	201.9
[M+CH3COO]-	430.234751	199.2
[M+Na-2H]-	392.195566	190.4
[M]+	371.22035142	187.7
[M]-	371.22144858	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.228176

191.3

[M+Na]+

394.210118

196.1

[M-H]-

370.213624

196.3

[M+NH4]+

389.254723

204.7

[M+K]+

410.184058

192.5

[M+H-H2O]+

354.218160

182.1

[M+HCOO]-

416.219101

201.9

[M+CH3COO]-

430.234751

199.2

[M+Na-2H]-

392.195566

190.4

[M]+

371.22035142

187.7

[M]-

371.22144858

187.7

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

58322-94-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe