CID 3654938

476482-92-5

Structural Information

Molecular Formula
C30H29N3O2S
SMILES
CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=C(C=C4)SC)C(=O)CC(C3)C5=CC=CC=C5)C
InChI
InChI=1S/C30H29N3O2S/c1-18-8-7-11-26(31-18)33-30(35)27-19(2)32-24-16-22(20-9-5-4-6-10-20)17-25(34)29(24)28(27)21-12-14-23(36-3)15-13-21/h4-15,22,28,32H,16-17H2,1-3H3,(H,31,33,35)
InChIKey
SCASAAVSKZRAES-UHFFFAOYSA-N
Compound name
2-methyl-N-(6-methylpyridin-2-yl)-4-(4-methylsulfanylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.19806 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.20534 221.6
[M+Na]+ 518.18728 226.9
[M-H]- 494.19078 229.9
[M+NH4]+ 513.23188 225.7
[M+K]+ 534.16122 217.6
[M+H-H2O]+ 478.19532 209.3
[M+HCOO]- 540.19626 229.9
[M+CH3COO]- 554.21191 227.0
[M+Na-2H]- 516.17273 219.1
[M]+ 495.19751 219.4
[M]- 495.19861 219.4
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.