CID 1884858

172985-23-8

Structural Information

Molecular Formula
C22H23ClN2O3
SMILES
CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C22H23ClN2O3/c1-4-5-16-15-11-27-22(2,3)10-14(15)17-18(24)20(28-21(17)25-16)19(26)12-6-8-13(23)9-7-12/h6-9H,4-5,10-11,24H2,1-3H3
InChIKey
IEGIQGLQYBTJIR-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)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1397 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14698 194.5
[M+Na]+ 421.12892 210.2
[M+NH4]+ 416.17352 203.9
[M+K]+ 437.10286 202.2
[M-H]- 397.13242 201.9
[M+Na-2H]- 419.11437 200.0
[M]+ 398.13915 199.5
[M]- 398.14025 199.5
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.