CID 24212567

853312-73-9

Structural Information

Molecular Formula
C25H26N2O3
SMILES
CCOC1=CC=CC=C1C2=CC=C(O2)C3C(=C(NC4=C3C(=O)CC(C4)(C)C)C)C#N
InChI
InChI=1S/C25H26N2O3/c1-5-29-20-9-7-6-8-16(20)21-10-11-22(30-21)23-17(14-26)15(2)27-18-12-25(3,4)13-19(28)24(18)23/h6-11,23,27H,5,12-13H2,1-4H3
InChIKey
BSCPZPZXLIXXNN-UHFFFAOYSA-N
Compound name
4-[5-(2-ethoxyphenyl)furan-2-yl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.19434 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.20162 200.1
[M+Na]+ 425.18356 211.5
[M-H]- 401.18706 206.7
[M+NH4]+ 420.22816 211.3
[M+K]+ 441.15750 202.2
[M+H-H2O]+ 385.19160 184.9
[M+HCOO]- 447.19254 212.1
[M+CH3COO]- 461.20819 208.0
[M+Na-2H]- 423.16901 198.1
[M]+ 402.19379 195.9
[M]- 402.19489 195.9
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.