CID 3086753

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

Structural Information

Molecular Formula
C23H27NO5S
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCC(=O)N2CCSCC2)C3=CC=CC=C3
InChI
InChI=1S/C23H27NO5S/c1-15-19(21(27)23(29-3)22(28-2)20(15)26)17(16-7-5-4-6-8-16)9-10-18(25)24-11-13-30-14-12-24/h4-8,17H,9-14H2,1-3H3
InChIKey
IZTSBBOZJVITSZ-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-methyl-6-(4-oxo-1-phenyl-4-thiomorpholin-4-ylbutyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

429.16098 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.16826 200.6
[M+Na]+ 452.15020 211.8
[M+NH4]+ 447.19480 206.2
[M+K]+ 468.12414 203.9
[M-H]- 428.15370 204.3
[M+Na-2H]- 450.13565 205.6
[M]+ 429.16043 203.5
[M]- 429.16153 203.5
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