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 201.4
[M+Na]+ 452.15020 205.1
[M-H]- 428.15370 208.5
[M+NH4]+ 447.19480 209.7
[M+K]+ 468.12414 201.2
[M+H-H2O]+ 412.15824 191.5
[M+HCOO]- 474.15918 211.4
[M+CH3COO]- 488.17483 227.5
[M+Na-2H]- 450.13565 196.1
[M]+ 429.16043 203.7
[M]- 429.16153 203.7
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