CID 3038961

Brn 0628227

Structural Information

Molecular Formula
C22H25N3O
SMILES
C1CN2CC3=C(CC2CN1CC(C4=CC=CC=C4)O)C5=CC=CC=C5N3
InChI
InChI=1S/C22H25N3O/c26-22(16-6-2-1-3-7-16)15-24-10-11-25-14-21-19(12-17(25)13-24)18-8-4-5-9-20(18)23-21/h1-9,17,22-23,26H,10-15H2
InChIKey
CFJYQFKZJDCNJG-UHFFFAOYSA-N
Compound name
1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.19977 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.20705 182.7
[M+Na]+ 370.18899 187.8
[M-H]- 346.19249 184.2
[M+NH4]+ 365.23359 194.4
[M+K]+ 386.16293 179.5
[M+H-H2O]+ 330.19703 172.0
[M+HCOO]- 392.19797 191.9
[M+CH3COO]- 406.21362 189.8
[M+Na-2H]- 368.17444 184.9
[M]+ 347.19922 176.9
[M]- 347.20032 176.9
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.