PubChemLite - 2-butanone, 4-[[[(1r,4as,10ar)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl](3-oxo-3-phenylpropyl)amino]-, hydrochloride (C33H45NO2)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CN(CCC(=O)C)CCC(=O)C4=CC=CC=C4)C

InChI

InChI=1S/C33H45NO2/c1-24(2)27-12-14-29-28(22-27)13-15-31-32(4,18-9-19-33(29,31)5)23-34(20-16-25(3)35)21-17-30(36)26-10-7-6-8-11-26/h6-8,10-12,14,22,24,31H,9,13,15-21,23H2,1-5H3

InChIKey

FTRRZOWJRMUNGJ-UHFFFAOYSA-N

Compound name

4-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl-(3-oxo-3-phenylpropyl)amino]butan-2-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]+	488.35231	226.7
[M+Na]+	510.33425	226.7
[M-H]-	486.33775	232.6
[M+NH4]+	505.37885	239.0
[M+K]+	526.30819	221.9
[M+H-H2O]+	470.34229	215.9
[M+HCOO]-	532.34323	236.7
[M+CH3COO]-	546.35888	250.6
[M+Na-2H]-	508.31970	222.7
[M]+	487.34448	225.1
[M]-	487.34558	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.35231

226.7

[M+Na]+

510.33425

226.7

[M-H]-

486.33775

232.6

[M+NH4]+

505.37885

239.0

[M+K]+

526.30819

221.9

[M+H-H2O]+

470.34229

215.9

[M+HCOO]-

532.34323

236.7

[M+CH3COO]-

546.35888

250.6

[M+Na-2H]-

508.31970

222.7

[M]+

487.34448

225.1

[M]-

487.34558

225.1

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

2-butanone, 4-[[[(1r,4as,10ar)-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenyl]methyl](3-oxo-3-phenylpropyl)amino]-, hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe