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]+ 501.195476 223.0
[M+Na]+ 523.177418 232.4
[M-H]- 499.180924 228.8
[M+NH4]+ 518.222023 228.8
[M+K]+ 539.151358 224.8
[M+H-H2O]+ 483.185460 207.7
[M+HCOO]- 545.186401 225.4
[M+CH3COO]- 559.202051 225.3
[M+Na-2H]- 521.162866 216.4
[M]+ 500.18765142 213.5
[M]- 500.18874858 213.5
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.