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 220.4
[M+Na]+ 586.14187 225.8
[M-H]- 562.14537 225.4
[M+NH4]+ 581.18647 225.0
[M+K]+ 602.11581 224.3
[M+H-H2O]+ 546.14991 214.6
[M+HCOO]- 608.15085 225.1
[M+CH3COO]- 622.16650 221.6
[M+Na-2H]- 584.12732 214.7
[M]+ 563.15210 223.2
[M]- 563.15320 223.2
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.