CID 1898752

172985-26-1

Structural Information

Molecular Formula
C23H25ClN2O3
SMILES
CCCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C23H25ClN2O3/c1-4-5-6-17-16-12-28-23(2,3)11-15(16)18-19(25)21(29-22(18)26-17)20(27)13-7-9-14(24)10-8-13/h7-10H,4-6,11-12,25H2,1-3H3
InChIKey
GCKMQWYWZHTUFE-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)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.15536 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.16264 199.1
[M+Na]+ 435.14458 214.6
[M+NH4]+ 430.18918 208.3
[M+K]+ 451.11852 206.4
[M-H]- 411.14808 206.5
[M+Na-2H]- 433.13003 204.4
[M]+ 412.15481 204.1
[M]- 412.15591 204.1
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.