CID 3074265

155857-42-4

Structural Information

Molecular Formula
C29H27ClN2O5S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=CS5(=O)=O)NC6=CC(=CC=C6)Cl
InChI
InChI=1S/C29H27ClN2O5S/c1-16-7-9-24-27-21(14-37-24)25(36-3)13-31-12-20(26(16)27)19-8-10-23(35-2)28-22(15-38(33,34)29(19)28)32-18-6-4-5-17(30)11-18/h4-6,8,10-16,20,24,32H,7,9H2,1-3H3/b25-13+,31-12?
InChIKey
SHTVVAHOIMTISX-MMMBWKPUSA-N
Compound name
N-(3-chlorophenyl)-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-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.13293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.14021 216.2
[M+Na]+ 573.12215 220.6
[M+NH4]+ 568.16675 218.6
[M+K]+ 589.09609 216.2
[M-H]- 549.12565 218.2
[M+Na-2H]- 571.10760 215.7
[M]+ 550.13238 217.7
[M]- 550.13348 217.7
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.