CID 9588909

155857-49-1

Structural Information

Molecular Formula
C29H26FN3O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC=C(C=C6)F)/S5(=O)=O
InChI
InChI=1S/C29H26FN3O6S/c1-15-4-10-22-25-20(14-39-22)23(38-3)13-31-12-19(24(15)25)18-9-11-21(37-2)26-27(34)29(40(35,36)28(18)26)33-32-17-7-5-16(30)6-8-17/h5-9,11-15,19,22,32H,4,10H2,1-3H3/b23-13+,31-12?,33-29+
InChIKey
MZEKNDWVLPOXDB-OIQQTIPISA-N
Compound name
(2E)-2-[(4-fluorophenyl)hydrazinylidene]-4-methoxy-7-[(12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),10,12-tetraen-9-yl]-1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.15265 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.15993 219.2
[M+Na]+ 586.14187 222.3
[M+NH4]+ 581.18647 220.7
[M+K]+ 602.11581 218.4
[M-H]- 562.14537 220.4
[M+Na-2H]- 584.12732 217.9
[M]+ 563.15210 220.1
[M]- 563.15320 220.1
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.