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]+ 466.367976 223.1
[M+Na]+ 488.349918 225.2
[M-H]- 464.353424 225.8
[M+NH4]+ 483.394523 235.6
[M+K]+ 504.323858 217.9
[M+H-H2O]+ 448.357960 214.6
[M+HCOO]- 510.358901 224.5
[M+CH3COO]- 524.374551 227.2
[M+Na-2H]- 486.335366 213.4
[M]+ 465.36015142 216.3
[M]- 465.36124858 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.