CID 1919981

172985-29-4

Structural Information

Molecular Formula
C23H19ClN2O4
SMILES
CC1(CC2=C(CO1)C(=NC3=C2C(=C(O3)C(=O)C4=CC=C(C=C4)Cl)N)C5=CC=CO5)C
InChI
InChI=1S/C23H19ClN2O4/c1-23(2)10-14-15(11-29-23)19(16-4-3-9-28-16)26-22-17(14)18(25)21(30-22)20(27)12-5-7-13(24)8-6-12/h3-9H,10-11,25H2,1-2H3
InChIKey
PNNRMDDTNQTYIP-UHFFFAOYSA-N
Compound name
[3-amino-8-(furan-2-yl)-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

422.10333 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11061 196.7
[M+Na]+ 445.09255 212.9
[M+NH4]+ 440.13715 206.0
[M+K]+ 461.06649 207.7
[M-H]- 421.09605 206.8
[M+Na-2H]- 443.07800 203.0
[M]+ 422.10278 202.6
[M]- 422.10388 202.6
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.