CID 3086754

5-(3,4-dimethoxy-6-methyl-2,5-benzoquinonyl)-5-phenyl-1-thiomorpholino-1-oxopentane

Structural Information

Molecular Formula
C24H29NO5S
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCCC(=O)N2CCSCC2)C3=CC=CC=C3
InChI
InChI=1S/C24H29NO5S/c1-16-20(22(28)24(30-3)23(29-2)21(16)27)18(17-8-5-4-6-9-17)10-7-11-19(26)25-12-14-31-15-13-25/h4-6,8-9,18H,7,10-15H2,1-3H3
InChIKey
QBQJHNPSUJQGST-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-methyl-6-(5-oxo-1-phenyl-5-thiomorpholin-4-ylpentyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

443.17664 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18392 204.8
[M+Na]+ 466.16586 215.8
[M+NH4]+ 461.21046 210.2
[M+K]+ 482.13980 207.7
[M-H]- 442.16936 208.5
[M+Na-2H]- 464.15131 209.6
[M]+ 443.17609 207.7
[M]- 443.17719 207.7
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

patents stripe