CID 4147654

476483-94-0

Structural Information

Molecular Formula
C27H26N4O3S
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)O
InChI
InChI=1S/C27H26N4O3S/c1-34-22-11-10-15(12-21(22)33)24-18(14-29)26(30)31(19-7-5-8-20(32)25(19)24)27-17(13-28)16-6-3-2-4-9-23(16)35-27/h10-12,24,33H,2-9,30H2,1H3
InChIKey
RJGUOIGBJAYDOG-UHFFFAOYSA-N
Compound name
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(3-hydroxy-4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.17258 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17986 222.0
[M+Na]+ 509.16180 231.5
[M-H]- 485.16530 227.3
[M+NH4]+ 504.20640 227.9
[M+K]+ 525.13574 223.8
[M+H-H2O]+ 469.16984 207.2
[M+HCOO]- 531.17078 223.8
[M+CH3COO]- 545.18643 224.2
[M+Na-2H]- 507.14725 215.5
[M]+ 486.17203 211.5
[M]- 486.17313 211.5
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.