CID 9588907

155857-47-9

Structural Information

Molecular Formula
C29H27N3O6S
SMILES
CC1CCC2C3=C1C(C=N/C=C(\C3=CO2)/OC)C4=C5C(=C(C=C4)OC)C(=O)/C(=N\NC6=CC=CC=C6)/S5(=O)=O
InChI
InChI=1S/C29H27N3O6S/c1-16-9-11-22-25-20(15-38-22)23(37-3)14-30-13-19(24(16)25)18-10-12-21(36-2)26-27(33)29(39(34,35)28(18)26)32-31-17-7-5-4-6-8-17/h4-8,10,12-16,19,22,31H,9,11H2,1-3H3/b23-14+,30-13?,32-29+
InChIKey
HHAKKCICTIJRQG-YJJLXQCWSA-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-(phenylhydrazinylidene)-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.16205 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.16933 216.2
[M+Na]+ 568.15127 219.7
[M+NH4]+ 563.19587 218.1
[M+K]+ 584.12521 215.8
[M-H]- 544.15477 218.0
[M+Na-2H]- 566.13672 215.5
[M]+ 545.16150 217.3
[M]- 545.16260 217.3
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.