CID 3064577

105043-88-7

Structural Information

Molecular Formula
C31H47NO2
SMILES
C[C@H]1C[C@H]([C@@H](N(C1)CC(C)C)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O
InChI
InChI=1S/C31H47NO2/c1-18(2)16-32-17-19(3)13-29(34)30(32)21(5)24-9-10-25-26-8-7-22-14-23(33)11-12-31(22,6)28(26)15-27(25)20(24)4/h7,9-10,18-19,21,23,26,28-30,33-34H,8,11-17H2,1-6H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1
InChIKey
DJSVJLLYOVJAQS-HIFZRXEISA-N
Compound name
(2S,3R,5S)-2-[(1S)-1-[(3S,6aR,11aS,11bR)-3-hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl]-5-methyl-1-(2-methylpropyl)piperidin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.3607 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.36798 223.1
[M+Na]+ 488.34992 225.2
[M-H]- 464.35342 225.8
[M+NH4]+ 483.39452 235.6
[M+K]+ 504.32386 217.9
[M+H-H2O]+ 448.35796 214.6
[M+HCOO]- 510.35890 224.5
[M+CH3COO]- 524.37455 227.2
[M+Na-2H]- 486.33537 213.4
[M]+ 465.36015 216.3
[M]- 465.36125 216.3
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.