CID 3074266

155857-43-5

Structural Information

Molecular Formula
C29H27FN2O5S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=CS5(=O)=O)NC6=CC=C(C=C6)F
InChI
InChI=1S/C29H27FN2O5S/c1-16-4-10-24-27-21(14-37-24)25(36-3)13-31-12-20(26(16)27)19-9-11-23(35-2)28-22(15-38(33,34)29(19)28)32-18-7-5-17(30)6-8-18/h5-9,11-16,20,24,32H,4,10H2,1-3H3/b25-13+,31-12?
InChIKey
BUIMNULEJKHGEG-MMMBWKPUSA-N
Compound name
N-(4-fluorophenyl)-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

534.1625 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.16978 215.7
[M+Na]+ 557.15172 219.4
[M+NH4]+ 552.19632 217.7
[M+K]+ 573.12566 215.3
[M-H]- 533.15522 217.1
[M+Na-2H]- 555.13717 214.9
[M]+ 534.16195 216.8
[M]- 534.16305 216.8
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.