CID 4656018

312266-37-8

Structural Information

Molecular Formula
C28H28N4O3S
SMILES
COC1=C(C=C(C=C1)C2C(=C(N(C3=C2C(=O)CCC3)C4=C(C5=C(S4)CCCCC5)C#N)N)C#N)OC
InChI
InChI=1S/C28H28N4O3S/c1-34-22-12-11-16(13-23(22)35-2)25-19(15-30)27(31)32(20-8-6-9-21(33)26(20)25)28-18(14-29)17-7-4-3-5-10-24(17)36-28/h11-13,25H,3-10,31H2,1-2H3
InChIKey
VPYGBEQKJSBANC-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.1882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.19548 222.3
[M+Na]+ 523.17742 229.0
[M+NH4]+ 518.22202 222.1
[M+K]+ 539.15136 218.5
[M-H]- 499.18092 215.4
[M+Na-2H]- 521.16287 219.3
[M]+ 500.18765 220.4
[M]- 500.18875 220.4
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.