PubChemLite - 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]+	372.22818	191.3
[M+Na]+	394.21012	196.1
[M-H]-	370.21362	196.3
[M+NH4]+	389.25472	204.7
[M+K]+	410.18406	192.5
[M+H-H2O]+	354.21816	182.1
[M+HCOO]-	416.21910	201.9
[M+CH3COO]-	430.23475	199.2
[M+Na-2H]-	392.19557	190.4
[M]+	371.22035	187.7
[M]-	371.22145	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.22818

191.3

[M+Na]+

394.21012

196.1

[M-H]-

370.21362

196.3

[M+NH4]+

389.25472

204.7

[M+K]+

410.18406

192.5

[M+H-H2O]+

354.21816

182.1

[M+HCOO]-

416.21910

201.9

[M+CH3COO]-

430.23475

199.2

[M+Na-2H]-

392.19557

190.4

[M]+

371.22035

187.7

[M]-

371.22145

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

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