CID 6602228

63868-07-5

Structural Information

Molecular Formula
C21H31NO
SMILES
CCCCCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O
InChI
InChI=1S/C21H31NO/c1-2-3-6-12-22-13-11-21-10-5-4-7-18(21)20(22)14-16-8-9-17(23)15-19(16)21/h8-9,15,18,20,23H,2-7,10-14H2,1H3/t18-,20+,21+/m0/s1
InChIKey
GRSOUDNRBPLLBN-CEWLAPEOSA-N
Compound name
(1R,9R,10R)-17-pentyl-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

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.24785 179.6
[M+Na]+ 336.22979 182.7
[M-H]- 312.23329 180.9
[M+NH4]+ 331.27439 196.5
[M+K]+ 352.20373 176.5
[M+H-H2O]+ 296.23783 169.9
[M+HCOO]- 358.23877 188.5
[M+CH3COO]- 372.25442 187.0
[M+Na-2H]- 334.21524 182.0
[M]+ 313.24002 173.4
[M]- 313.24112 173.4
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.