CID 9588910

155857-50-4

Structural Information

Molecular Formula
C29H25F2N3O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC(=C(C=C6)F)F)/S5(=O)=O
InChI
InChI=1S/C29H25F2N3O6S/c1-14-4-8-22-25-18(13-40-22)23(39-3)12-32-11-17(24(14)25)16-6-9-21(38-2)26-27(35)29(41(36,37)28(16)26)34-33-15-5-7-19(30)20(31)10-15/h5-7,9-14,17,22,33H,4,8H2,1-3H3/b23-12+,32-11?,34-29+
InChIKey
SXAOFGMNCPSPDB-KFHNCDSOSA-N
Compound name
(2E)-2-[(3,4-difluorophenyl)hydrazinylidene]-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-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.1432 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.15048 223.6
[M+Na]+ 604.13242 229.3
[M-H]- 580.13592 228.1
[M+NH4]+ 599.17702 227.9
[M+K]+ 620.10636 227.6
[M+H-H2O]+ 564.14046 217.5
[M+HCOO]- 626.14140 227.8
[M+CH3COO]- 640.15705 224.5
[M+Na-2H]- 602.11787 217.2
[M]+ 581.14265 226.2
[M]- 581.14375 226.2
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.