CID 1908541

172985-24-9

Structural Information

Molecular Formula
C23H26N2O3
SMILES
CCCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=CC=C4)N
InChI
InChI=1S/C23H26N2O3/c1-4-5-11-17-16-13-27-23(2,3)12-15(16)18-19(24)21(28-22(18)25-17)20(26)14-9-7-6-8-10-14/h6-10H,4-5,11-13,24H2,1-3H3
InChIKey
XPQQQRLNRBTQIQ-UHFFFAOYSA-N
Compound name
(3-amino-8-butyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.19434 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.20162 194.7
[M+Na]+ 401.18356 203.7
[M-H]- 377.18706 203.1
[M+NH4]+ 396.22816 208.2
[M+K]+ 417.15750 200.2
[M+H-H2O]+ 361.19160 186.0
[M+HCOO]- 423.19254 211.5
[M+CH3COO]- 437.20819 205.0
[M+Na-2H]- 399.16901 196.9
[M]+ 378.19379 199.0
[M]- 378.19489 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.