CID 3074262

155857-35-5

Structural Information

Molecular Formula
C23H23NO6S
SMILES
CC1CCC2C3=C1/C(=C\N/C=C(\C3=CO2)/OC)/C4=C5C(=C(C=C4)OC)C(=O)CS5(=O)=O
InChI
InChI=1S/C23H23NO6S/c1-12-4-6-18-21-15(10-30-18)19(29-3)9-24-8-14(20(12)21)13-5-7-17(28-2)22-16(25)11-31(26,27)23(13)22/h5,7-10,12,18,24H,4,6,11H2,1-3H3/b14-8-,19-9+
InChIKey
DOHJBOFUALVCRW-UOJMFYRESA-N
Compound name
4-methoxy-7-[(9E,12E)-13-methoxy-7-methyl-3-oxa-11-azatricyclo[6.5.1.04,14]tetradeca-1,8(14),9,12-tetraen-9-yl]-1,1-dioxo-1-benzothiophen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.1246 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.13188 202.4
[M+Na]+ 464.11382 205.8
[M+NH4]+ 459.15842 204.6
[M+K]+ 480.08776 202.7
[M-H]- 440.11732 203.1
[M+Na-2H]- 462.09927 201.3
[M]+ 441.12405 203.2
[M]- 441.12515 203.2
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.