CID 5486114

63732-90-1

Structural Information

Molecular Formula
C21H31NO
SMILES
CC(C)CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
InChI
InChI=1S/C21H31NO/c1-15(2)8-11-22-12-10-21-9-4-3-5-18(21)20(22)13-16-6-7-17(23)14-19(16)21/h6-7,14-15,18,20,23H,3-5,8-13H2,1-2H3/t18-,20+,21+/m0/s1
InChIKey
XAFYSSFRMPYIAH-CEWLAPEOSA-N
Compound name
(1R,9R,10R)-17-(3-methylbutyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.24057 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.24785 179.8
[M+Na]+ 336.22979 182.5
[M-H]- 312.23329 181.1
[M+NH4]+ 331.27439 196.5
[M+K]+ 352.20373 176.9
[M+H-H2O]+ 296.23783 170.4
[M+HCOO]- 358.23877 187.5
[M+CH3COO]- 372.25442 187.1
[M+Na-2H]- 334.21524 181.0
[M]+ 313.24002 172.9
[M]- 313.24112 172.9
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.