CID 3074268

155857-45-7

Structural Information

Molecular Formula
C35H32N2O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=CS5(=O)=O)NC6=CC(=CC=C6)OC7=CC=CC=C7
InChI
InChI=1S/C35H32N2O6S/c1-21-12-14-30-33-27(19-42-30)31(41-3)18-36-17-26(32(21)33)25-13-15-29(40-2)34-28(20-44(38,39)35(25)34)37-22-8-7-11-24(16-22)43-23-9-5-4-6-10-23/h4-11,13,15-21,26,30,37H,12,14H2,1-3H3/b31-18+,36-17?
InChIKey
RLIYHEWIPYFNQB-KOYPMOROSA-N
Compound name
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-N-(3-phenoxyphenyl)-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.1981 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.20538 225.6
[M+Na]+ 631.18732 229.9
[M+NH4]+ 626.23192 227.6
[M+K]+ 647.16126 225.2
[M-H]- 607.19082 228.1
[M+Na-2H]- 629.17277 225.3
[M]+ 608.19755 227.2
[M]- 608.19865 227.2
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.