CID 481759

Chembl2170260

Structural Information

Molecular Formula
C26H18ClFN4O2S
SMILES
C1CC2=C(C(N3C4=C(C(C(=C(O4)N)C#N)C5=CC=C(C=C5)Cl)SC3=N2)C6=CC=C(C=C6)F)C(=O)C1
InChI
InChI=1S/C26H18ClFN4O2S/c27-15-8-4-13(5-9-15)20-17(12-29)24(30)34-25-23(20)35-26-31-18-2-1-3-19(33)21(18)22(32(25)26)14-6-10-16(28)11-7-14/h4-11,20,22H,1-3,30H2
InChIKey
WQEFZVYKNSVVPI-UHFFFAOYSA-N
Compound name
13-amino-15-(4-chlorophenyl)-9-(4-fluorophenyl)-7-oxo-12-oxa-17-thia-2,10-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),11(16),13-tetraene-14-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

504.0823 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.08958 222.5
[M+Na]+ 527.07152 236.2
[M-H]- 503.07502 228.2
[M+NH4]+ 522.11612 229.9
[M+K]+ 543.04546 223.7
[M+H-H2O]+ 487.07956 206.6
[M+HCOO]- 549.08050 223.1
[M+CH3COO]- 563.09615 228.0
[M+Na-2H]- 525.05697 219.1
[M]+ 504.08175 218.7
[M]- 504.08285 218.7
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.