CID 3075237

172985-35-2

Structural Information

Molecular Formula
C26H23ClN2O3
SMILES
CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Cl)N)CC5=CC=CC=C5)C
InChI
InChI=1S/C26H23ClN2O3/c1-26(2)13-18-19(14-31-26)20(12-15-6-4-3-5-7-15)29-25-21(18)22(28)24(32-25)23(30)16-8-10-17(27)11-9-16/h3-11H,12-14,28H2,1-2H3
InChIKey
VVJRJURFQGZMOA-UHFFFAOYSA-N
Compound name
(3-amino-8-benzyl-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

446.1397 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14698 207.9
[M+Na]+ 469.12892 225.7
[M+NH4]+ 464.17352 217.7
[M+K]+ 485.10286 216.2
[M-H]- 445.13242 218.0
[M+Na-2H]- 467.11437 216.1
[M]+ 446.13915 214.1
[M]- 446.14025 214.1
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.