CID 55199

Brn 6868381

Structural Information

Molecular Formula
C16H22N2O
SMILES
CCCN1CCO[C@@H]2[C@@H]1C[C@@H]3CNC4=CC=CC2=C34
InChI
InChI=1S/C16H22N2O/c1-2-6-18-7-8-19-16-12-4-3-5-13-15(12)11(10-17-13)9-14(16)18/h3-5,11,14,16-17H,2,6-10H2,1H3/t11-,14+,16+/m1/s1
InChIKey
OXOXQLCRBAXCQT-WPGHFRTFSA-N
Compound name
(2S,7S,9S)-6-propyl-3-oxa-6,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),12,14-triene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.17322 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.18050 161.0
[M+Na]+ 281.16244 166.7
[M-H]- 257.16594 161.7
[M+NH4]+ 276.20704 178.2
[M+K]+ 297.13638 162.1
[M+H-H2O]+ 241.17048 152.9
[M+HCOO]- 303.17142 171.2
[M+CH3COO]- 317.18707 170.5
[M+Na-2H]- 279.14789 164.6
[M]+ 258.17267 157.2
[M]- 258.17377 157.2
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.