CID 1894276

172985-21-6

Structural Information

Molecular Formula
C22H24N2O3
SMILES
CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=CC=C4)N
InChI
InChI=1S/C22H24N2O3/c1-4-8-16-15-12-26-22(2,3)11-14(15)17-18(23)20(27-21(17)24-16)19(25)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12,23H2,1-3H3
InChIKey
ABENXYIRKLNIOP-UHFFFAOYSA-N
Compound name
(3-amino-12,12-dimethyl-8-propyl-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

8
References

0
Patents

364.17868 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.18596 190.1
[M+Na]+ 387.16790 199.5
[M-H]- 363.17140 198.7
[M+NH4]+ 382.21250 204.2
[M+K]+ 403.14184 196.3
[M+H-H2O]+ 347.17594 181.6
[M+HCOO]- 409.17688 207.2
[M+CH3COO]- 423.19253 200.9
[M+Na-2H]- 385.15335 192.8
[M]+ 364.17813 194.0
[M]- 364.17923 194.0
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.