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]+ 379.201616 194.7
[M+Na]+ 401.183558 203.7
[M-H]- 377.187064 203.1
[M+NH4]+ 396.228163 208.2
[M+K]+ 417.157498 200.2
[M+H-H2O]+ 361.191600 186.0
[M+HCOO]- 423.192541 211.5
[M+CH3COO]- 437.208191 205.0
[M+Na-2H]- 399.169006 196.9
[M]+ 378.19379142 199.0
[M]- 378.19488858 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.