CID 3038962

Brn 0578516

Structural Information

Molecular Formula
C23H27N3O2
SMILES
C1CN2CC3=C(CC2CN1CC(COC4=CC=CC=C4)O)C5=CC=CC=C5N3
InChI
InChI=1S/C23H27N3O2/c27-18(16-28-19-6-2-1-3-7-19)14-25-10-11-26-15-23-21(12-17(26)13-25)20-8-4-5-9-22(20)24-23/h1-9,17-18,24,27H,10-16H2
InChIKey
MFYDVBYTEQDGEN-UHFFFAOYSA-N
Compound name
1-phenoxy-3-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.21033 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.21761 189.5
[M+Na]+ 400.19955 193.8
[M-H]- 376.20305 190.8
[M+NH4]+ 395.24415 199.8
[M+K]+ 416.17349 186.1
[M+H-H2O]+ 360.20759 178.4
[M+HCOO]- 422.20853 198.4
[M+CH3COO]- 436.22418 195.9
[M+Na-2H]- 398.18500 191.4
[M]+ 377.20978 185.3
[M]- 377.21088 185.3
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.