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 223.0
[M+Na]+ 523.17742 232.4
[M-H]- 499.18092 228.8
[M+NH4]+ 518.22202 228.8
[M+K]+ 539.15136 224.8
[M+H-H2O]+ 483.18546 207.7
[M+HCOO]- 545.18640 225.4
[M+CH3COO]- 559.20205 225.3
[M+Na-2H]- 521.16287 216.4
[M]+ 500.18765 213.5
[M]- 500.18875 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.