CID 3074267

155857-44-6

Structural Information

Molecular Formula
C29H26F2N2O5S
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)F
InChI
InChI=1S/C29H26F2N2O5S/c1-15-4-8-24-27-19(13-38-24)25(37-3)12-32-11-18(26(15)27)17-6-9-23(36-2)28-22(14-39(34,35)29(17)28)33-16-5-7-20(30)21(31)10-16/h5-7,9-15,18,24,33H,4,8H2,1-3H3/b25-12+,32-11?
InChIKey
USSNSOCRHVJCMC-WQQUZWSQSA-N
Compound name
N-(3,4-difluorophenyl)-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

552.1531 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.16038 219.1
[M+Na]+ 575.14232 225.2
[M-H]- 551.14582 223.3
[M+NH4]+ 570.18692 224.0
[M+K]+ 591.11626 223.2
[M+H-H2O]+ 535.15036 213.1
[M+HCOO]- 597.15130 222.8
[M+CH3COO]- 611.16695 220.4
[M+Na-2H]- 573.12777 212.7
[M]+ 552.15255 221.7
[M]- 552.15365 221.7
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.