CID 5066900

476482-86-7

Structural Information

Molecular Formula
C27H25N3O3S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)C3=CC=C(C=C3)OC)C4=CC=CS4)C(=O)NC5=CC=CC=N5
InChI
InChI=1S/C27H25N3O3S/c1-16-24(27(32)30-23-7-3-4-12-28-23)26(22-6-5-13-34-22)25-20(29-16)14-18(15-21(25)31)17-8-10-19(33-2)11-9-17/h3-13,18,26,29H,14-15H2,1-2H3,(H,28,30,32)
InChIKey
WWUUXIMMSIMKAU-UHFFFAOYSA-N
Compound name
7-(4-methoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4-thiophen-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

471.16165 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16893 212.5
[M+Na]+ 494.15087 218.2
[M-H]- 470.15437 221.8
[M+NH4]+ 489.19547 219.5
[M+K]+ 510.12481 210.5
[M+H-H2O]+ 454.15891 202.1
[M+HCOO]- 516.15985 223.3
[M+CH3COO]- 530.17550 219.3
[M+Na-2H]- 492.13632 209.4
[M]+ 471.16110 211.7
[M]- 471.16220 211.7
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.