CID 3064579

105043-98-9

Structural Information

Molecular Formula
C31H47NO2
SMILES
CCCCN1C[C@H](C[C@H]([C@@H]1[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)C
InChI
InChI=1S/C31H47NO2/c1-6-7-14-32-18-19(2)15-29(34)30(32)21(4)24-10-11-25-26-9-8-22-16-23(33)12-13-31(22,5)28(26)17-27(25)20(24)3/h8,10-11,19,21,23,26,28-30,33-34H,6-7,9,12-18H2,1-5H3/t19-,21-,23-,26-,28-,29+,30-,31-/m0/s1
InChIKey
YDKGXGYHZNGVTB-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]-1-butyl-5-methylpiperidin-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 223.8
[M+Na]+ 488.34992 226.2
[M-H]- 464.35342 226.5
[M+NH4]+ 483.39452 236.4
[M+K]+ 504.32386 218.3
[M+H-H2O]+ 448.35796 214.8
[M+HCOO]- 510.35890 226.3
[M+CH3COO]- 524.37455 228.0
[M+Na-2H]- 486.33537 215.1
[M]+ 465.36015 217.6
[M]- 465.36125 217.6
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.