CID 4142909

476483-20-2

Structural Information

Molecular Formula
C28H27N3O2S2
SMILES
CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=CC=CC=N5)C
InChI
InChI=1S/C28H27N3O2S2/c1-16-13-20(28(34-3)35-16)25-24(27(33)31-23-11-7-8-12-29-23)17(2)30-21-14-19(15-22(32)26(21)25)18-9-5-4-6-10-18/h4-13,19,25,30H,14-15H2,1-3H3,(H,29,31,33)
InChIKey
DJEOUOJQARWCCR-UHFFFAOYSA-N
Compound name
2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.15448 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16176 217.0
[M+Na]+ 524.14370 223.8
[M-H]- 500.14720 225.7
[M+NH4]+ 519.18830 223.8
[M+K]+ 540.11764 214.3
[M+H-H2O]+ 484.15174 208.2
[M+HCOO]- 546.15268 222.5
[M+CH3COO]- 560.16833 223.2
[M+Na-2H]- 522.12915 212.6
[M]+ 501.15393 217.0
[M]- 501.15503 217.0
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.