CID 392991

Nsc694233

Structural Information

Molecular Formula
C35H36N2O4
SMILES
CCOCC1=C(C(=C(C=C1C)C)C2C(N3C(C2(C#N)C(=O)OCC)C=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5)C
InChI
InChI=1S/C35H36N2O4/c1-6-40-20-27-22(3)19-23(4)30(24(27)5)31-32(33(38)26-14-9-8-10-15-26)37-28-16-12-11-13-25(28)17-18-29(37)35(31,21-36)34(39)41-7-2/h8-19,29,31-32H,6-7,20H2,1-5H3
InChIKey
TVISPYCTOPGGTB-UHFFFAOYSA-N
Compound name
ethyl 1-benzoyl-3-cyano-2-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.2675 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.27478 243.1
[M+Na]+ 571.25672 252.4
[M-H]- 547.26022 249.8
[M+NH4]+ 566.30132 250.6
[M+K]+ 587.23066 240.9
[M+H-H2O]+ 531.26476 225.8
[M+HCOO]- 593.26570 252.8
[M+CH3COO]- 607.28135 260.5
[M+Na-2H]- 569.24217 236.4
[M]+ 548.26695 242.0
[M]- 548.26805 242.0
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.