CID 3534289

312512-58-6

Structural Information

Molecular Formula
C27H28N4O3S
SMILES
CC1(CC2=C(C(C(=C(N2C3=C(C4=C(S3)CCCC4)C(=O)OC)N)C#N)C5=CN=CC=C5)C(=O)C1)C
InChI
InChI=1S/C27H28N4O3S/c1-27(2)11-18-23(19(32)12-27)21(15-7-6-10-30-14-15)17(13-28)24(29)31(18)25-22(26(33)34-3)16-8-4-5-9-20(16)35-25/h6-7,10,14,21H,4-5,8-9,11-12,29H2,1-3H3
InChIKey
LBFLCPVHPLLUQD-UHFFFAOYSA-N
Compound name
methyl 2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-pyridin-3-yl-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

488.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.19548 223.4
[M+Na]+ 511.17742 233.3
[M-H]- 487.18092 228.9
[M+NH4]+ 506.22202 232.5
[M+K]+ 527.15136 222.8
[M+H-H2O]+ 471.18546 208.2
[M+HCOO]- 533.18640 227.7
[M+CH3COO]- 547.20205 228.4
[M+Na-2H]- 509.16287 218.5
[M]+ 488.18765 217.9
[M]- 488.18875 217.9
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.