CID 9588908

155857-48-0

Structural Information

Molecular Formula
C29H26ClN3O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC(=CC=C6)Cl)/S5(=O)=O
InChI
InChI=1S/C29H26ClN3O6S/c1-15-7-9-22-25-20(14-39-22)23(38-3)13-31-12-19(24(15)25)18-8-10-21(37-2)26-27(34)29(40(35,36)28(18)26)33-32-17-6-4-5-16(30)11-17/h4-6,8,10-15,19,22,32H,7,9H2,1-3H3/b23-13+,31-12?,33-29+
InChIKey
MRFGESNIWTZITQ-OIQQTIPISA-N
Compound name
(2E)-2-[(3-chlorophenyl)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

579.1231 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.13038 219.6
[M+Na]+ 602.11232 223.4
[M+NH4]+ 597.15692 221.5
[M+K]+ 618.08626 219.2
[M-H]- 578.11582 221.4
[M+Na-2H]- 600.09777 218.7
[M]+ 579.12255 220.9
[M]- 579.12365 220.9
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.