CID 24843552

Brn 4721047

Structural Information

Molecular Formula
C28H34N2O2
SMILES
CC1=C(NC2=CC=CC=C12)C3=CC=C(C=C3)OCC(CNC45CC6CC(C4)CC(C6)C5)O
InChI
InChI=1S/C28H34N2O2/c1-18-25-4-2-3-5-26(25)30-27(18)22-6-8-24(9-7-22)32-17-23(31)16-29-28-13-19-10-20(14-28)12-21(11-19)15-28/h2-9,19-21,23,29-31H,10-17H2,1H3
InChIKey
OGANTNZKQNWEDS-UHFFFAOYSA-N
Compound name
1-(1-adamantylamino)-3-[4-(3-methyl-1H-indol-2-yl)phenoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.26202 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.269296 193.4
[M+Na]+ 453.251238 193.1
[M-H]- 429.254744 191.4
[M+NH4]+ 448.295843 209.0
[M+K]+ 469.225178 186.1
[M+H-H2O]+ 413.259280 182.5
[M+HCOO]- 475.260221 195.9
[M+CH3COO]- 489.275871 197.4
[M+Na-2H]- 451.236686 199.1
[M]+ 430.26147142 193.3
[M]- 430.26256858 193.3
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.