CID 5122013

441783-85-3

Structural Information

Molecular Formula
C26H31N3O2S2
SMILES
CCC1=CC(=C(S1)SCC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC=N4)C
InChI
InChI=1S/C26H31N3O2S2/c1-6-16-12-17(25(33-16)32-7-2)22-21(24(31)29-20-10-8-9-11-27-20)15(3)28-18-13-26(4,5)14-19(30)23(18)22/h8-12,22,28H,6-7,13-14H2,1-5H3,(H,27,29,31)
InChIKey
RWOHTRLFXRDBOE-UHFFFAOYSA-N
Compound name
4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.18576 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.19304 211.6
[M+Na]+ 504.17498 218.5
[M-H]- 480.17848 217.1
[M+NH4]+ 499.21958 221.7
[M+K]+ 520.14892 210.0
[M+H-H2O]+ 464.18302 204.1
[M+HCOO]- 526.18396 216.1
[M+CH3COO]- 540.19961 218.2
[M+Na-2H]- 502.16043 207.5
[M]+ 481.18521 213.9
[M]- 481.18631 213.9
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.