CID 9588911

155857-51-5

Structural Information

Molecular Formula
C35H31N3O7S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC(=CC=C6)OC7=CC=CC=C7)/S5(=O)=O
InChI
InChI=1S/C35H31N3O7S/c1-20-12-14-28-31-26(19-44-28)29(43-3)18-36-17-25(30(20)31)24-13-15-27(42-2)32-33(39)35(46(40,41)34(24)32)38-37-21-8-7-11-23(16-21)45-22-9-5-4-6-10-22/h4-11,13,15-20,25,28,37H,12,14H2,1-3H3/b29-18+,36-17?,38-35+
InChIKey
CJURRTAHTWKADT-NGMLAOJFSA-N
Compound name
(2E)-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-2-[(3-phenoxyphenyl)hydrazinylidene]-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.1883 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.19558 226.7
[M+Na]+ 660.17752 231.0
[M-H]- 636.18102 233.2
[M+NH4]+ 655.22212 229.5
[M+K]+ 676.15146 229.9
[M+H-H2O]+ 620.18556 220.4
[M+HCOO]- 682.18650 231.5
[M+CH3COO]- 696.20215 227.3
[M+Na-2H]- 658.16297 221.1
[M]+ 637.18775 229.9
[M]- 637.18885 229.9
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.