CID 2937505

476483-10-0

Structural Information

Molecular Formula
C28H27N3O3S
SMILES
CC1=NC(=CC=C1)NC(=O)C2=C(NC3=C(C2C4=CC=CS4)C(=O)CC(C3)C5=CC=C(C=C5)OC)C
InChI
InChI=1S/C28H27N3O3S/c1-16-6-4-8-24(29-16)31-28(33)25-17(2)30-21-14-19(18-9-11-20(34-3)12-10-18)15-22(32)26(21)27(25)23-7-5-13-35-23/h4-13,19,27,30H,14-15H2,1-3H3,(H,29,31,33)
InChIKey
MYPHITKDWUVLHC-UHFFFAOYSA-N
Compound name
7-(4-methoxyphenyl)-2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-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

485.1773 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.18458 217.6
[M+Na]+ 508.16652 223.6
[M-H]- 484.17002 227.1
[M+NH4]+ 503.21112 224.3
[M+K]+ 524.14046 215.8
[M+H-H2O]+ 468.17456 207.2
[M+HCOO]- 530.17550 227.9
[M+CH3COO]- 544.19115 224.2
[M+Na-2H]- 506.15197 213.3
[M]+ 485.17675 217.5
[M]- 485.17785 217.5
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.