CID 4579503

312512-59-7

Structural Information

Molecular Formula
C28H28ClN3O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCC4)C(=O)OC)N)C#N)C5=CC=C(C=C5)Cl)C(=O)C1)C
InChI
InChI=1S/C28H28ClN3O3S/c1-28(2)12-19-24(20(33)13-28)22(15-8-10-16(29)11-9-15)18(14-30)25(31)32(19)26-23(27(34)35-3)17-6-4-5-7-21(17)36-26/h8-11,22H,4-7,12-13,31H2,1-3H3
InChIKey
GHUBZCWQQWKGFH-UHFFFAOYSA-N
Compound name
methyl 2-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.154 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.16128 232.2
[M+Na]+ 544.14322 243.6
[M-H]- 520.14672 239.3
[M+NH4]+ 539.18782 242.7
[M+K]+ 560.11716 231.8
[M+H-H2O]+ 504.15126 218.8
[M+HCOO]- 566.15220 233.5
[M+CH3COO]- 580.16785 237.5
[M+Na-2H]- 542.12867 226.0
[M]+ 521.15345 229.3
[M]- 521.15455 229.3
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.