CID 21119615

Dtxsid00887257

Structural Information

Molecular Formula
C28H43NO2
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)CN(CCC(=O)C)CCC(=O)C)C
InChI
InChI=1S/C28H43NO2/c1-20(2)23-8-10-25-24(18-23)9-11-26-27(5,14-7-15-28(25,26)6)19-29(16-12-21(3)30)17-13-22(4)31/h8,10,18,20,26H,7,9,11-17,19H2,1-6H3/t26-,27-,28+/m0/s1
InChIKey
YPAVIPVDMOLQQS-HZFUHODCSA-N
Compound name
4-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-(3-oxobutyl)amino]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.32938 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.33666 209.4
[M+Na]+ 448.31860 210.6
[M-H]- 424.32210 212.8
[M+NH4]+ 443.36320 225.2
[M+K]+ 464.29254 207.2
[M+H-H2O]+ 408.32664 201.5
[M+HCOO]- 470.32758 219.9
[M+CH3COO]- 484.34323 240.3
[M+Na-2H]- 446.30405 206.1
[M]+ 425.32883 209.1
[M]- 425.32993 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.