CID 4532268

312315-97-2

Structural Information

Molecular Formula
C28H28N4O5S
SMILES
CCOC(=O)C1=C(SC2=C1CCCCC2)N3C4=C(C(C(=C3N)C#N)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)CCC4
InChI
InChI=1S/C28H28N4O5S/c1-2-37-28(34)24-18-10-4-3-5-13-22(18)38-27(24)31-20-11-7-12-21(33)25(20)23(19(15-29)26(31)30)16-8-6-9-17(14-16)32(35)36/h6,8-9,14,23H,2-5,7,10-13,30H2,1H3
InChIKey
LNLXVHLCLARPAD-UHFFFAOYSA-N
Compound name
ethyl 2-[2-amino-3-cyano-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.17804 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.18532 242.0
[M+Na]+ 555.16726 246.0
[M-H]- 531.17076 248.9
[M+NH4]+ 550.21186 246.8
[M+K]+ 571.14120 238.4
[M+H-H2O]+ 515.17530 231.3
[M+HCOO]- 577.17624 247.3
[M+CH3COO]- 591.19189 247.7
[M+Na-2H]- 553.15271 237.0
[M]+ 532.17749 231.5
[M]- 532.17859 231.5
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.