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 205.6
[M+Na]+ 466.16586 208.9
[M-H]- 442.16936 212.5
[M+NH4]+ 461.21046 213.3
[M+K]+ 482.13980 204.7
[M+H-H2O]+ 426.17390 195.6
[M+HCOO]- 488.17484 215.3
[M+CH3COO]- 502.19049 230.4
[M+Na-2H]- 464.15131 199.9
[M]+ 443.17609 208.3
[M]- 443.17719 208.3
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

patents stripe