CID 2907778

421573-79-7

Structural Information

Molecular Formula
C27H33N3O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC(=N4)C)C
InChI
InChI=1S/C27H33N3O2S2/c1-7-17-12-18(26(34-17)33-8-2)23-22(25(32)30-21-11-9-10-15(3)28-21)16(4)29-19-13-27(5,6)14-20(31)24(19)23/h9-12,23,29H,7-8,13-14H2,1-6H3,(H,28,30,32)
InChIKey
SDRWTFFWHKHAQM-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-N-(6-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.20142 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.20870 215.4
[M+Na]+ 518.19064 222.5
[M-H]- 494.19414 221.0
[M+NH4]+ 513.23524 225.2
[M+K]+ 534.16458 213.9
[M+H-H2O]+ 478.19868 208.0
[M+HCOO]- 540.19962 219.4
[M+CH3COO]- 554.21527 221.8
[M+Na-2H]- 516.17609 210.3
[M]+ 495.20087 218.4
[M]- 495.20197 218.4
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.