CID 5484090

24921-64-0

Structural Information

Molecular Formula

C₂₁H₂₉NO

SMILES

CC(=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O)C

InChI

InChI=1S/C21H29NO/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/h6-8,14,18,20,23H,3-5,9-13H2,1-2H3/t18-,20+,21+/m0/s1

InChIKey

GKXJMIOXPSNPJS-CEWLAPEOSA-N

Compound name

(1R,9R,10R)-17-(3-methylbut-2-enyl)-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: 311.2249 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	312.232176	178.7
[M+Na]+	334.214118	181.9
[M-H]-	310.217624	180.1
[M+NH4]+	329.258723	195.6
[M+K]+	350.188058	175.6
[M+H-H2O]+	294.222160	169.4
[M+HCOO]-	356.223101	186.7
[M+CH3COO]-	370.238751	186.1
[M+Na-2H]-	332.199566	180.0
[M]+	311.22435142	171.1
[M]-	311.22544858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.