CID 3074264

155857-41-3

Structural Information

Molecular Formula
C29H28N2O5S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=CS5(=O)=O)NC6=CC=CC=C6
InChI
InChI=1S/C29H28N2O5S/c1-17-9-11-24-27-21(15-36-24)25(35-3)14-30-13-20(26(17)27)19-10-12-23(34-2)28-22(16-37(32,33)29(19)28)31-18-7-5-4-6-8-18/h4-8,10,12-17,20,24,31H,9,11H2,1-3H3/b25-14+,30-13?
InChIKey
KMEXFYOCIOMKPT-AHVDLTQHSA-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-phenyl-1-benzothiophen-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.1719 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.17918 212.6
[M+Na]+ 539.16112 216.7
[M+NH4]+ 534.20572 214.9
[M+K]+ 555.13506 212.6
[M-H]- 515.16462 214.6
[M+Na-2H]- 537.14657 212.3
[M]+ 516.17135 214.0
[M]- 516.17245 214.0
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.