CID 3801002

Ethyl 2-amino-4-(5-tert-butyl-2-thienyl)-1-{3-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

Structural Information

Molecular Formula
C28H33N3O5S
SMILES
CCOC(=O)C1=C(N(C2=C(C1C3=CC=C(S3)C(C)(C)C)C(=O)CC(C2)(C)C)C4=CC(=CC=C4)[N+](=O)[O-])N
InChI
InChI=1S/C28H33N3O5S/c1-7-36-26(33)24-23(20-11-12-21(37-20)27(2,3)4)22-18(14-28(5,6)15-19(22)32)30(25(24)29)16-9-8-10-17(13-16)31(34)35/h8-13,23H,7,14-15,29H2,1-6H3
InChIKey
QVSANJPVEZOZRV-UHFFFAOYSA-N
Compound name
ethyl 2-amino-4-(5-tert-butylthiophen-2-yl)-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.2141 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.22138 226.1
[M+Na]+ 546.20332 229.8
[M-H]- 522.20682 234.2
[M+NH4]+ 541.24792 234.3
[M+K]+ 562.17726 221.1
[M+H-H2O]+ 506.21136 222.4
[M+HCOO]- 568.21230 236.0
[M+CH3COO]- 582.22795 243.4
[M+Na-2H]- 544.18877 225.4
[M]+ 523.21355 227.0
[M]- 523.21465 227.0
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.