CID 5108943

311799-61-8

Structural Information

Molecular Formula
C28H30N4O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)N3C4=C(C(C(=C3N)C#N)C5=CN=CC=C5)C(=O)CC(C4)(C)C
InChI
InChI=1S/C28H30N4O3S/c1-4-35-27(34)23-17-9-5-6-10-21(17)36-26(23)32-19-12-28(2,3)13-20(33)24(19)22(18(14-29)25(32)30)16-8-7-11-31-15-16/h7-8,11,15,22H,4-6,9-10,12-13,30H2,1-3H3
InChIKey
QKDWKOXPYKBDJP-UHFFFAOYSA-N
Compound name
ethyl 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinolin-1-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.20386 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21114 226.7
[M+Na]+ 525.19308 236.2
[M-H]- 501.19658 232.0
[M+NH4]+ 520.23768 235.3
[M+K]+ 541.16702 225.5
[M+H-H2O]+ 485.20112 211.4
[M+HCOO]- 547.20206 230.7
[M+CH3COO]- 561.21771 231.4
[M+Na-2H]- 523.17853 221.5
[M]+ 502.20331 221.5
[M]- 502.20441 221.5
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.