CID 3086755

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

Structural Information

Molecular Formula
C24H29NO6
SMILES
CC1=C(C(=O)C(=C(C1=O)OC)OC)C(CCCC(=O)N2CCOCC2)C3=CC=CC=C3
InChI
InChI=1S/C24H29NO6/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
JZNNZUSJYKWKEA-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-5-methyl-6-(5-morpholin-4-yl-5-oxo-1-phenylpentyl)cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

427.1995 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.20678 203.1
[M+Na]+ 450.18872 206.7
[M-H]- 426.19222 211.0
[M+NH4]+ 445.23332 209.5
[M+K]+ 466.16266 205.0
[M+H-H2O]+ 410.19676 192.3
[M+HCOO]- 472.19770 217.0
[M+CH3COO]- 486.21335 229.6
[M+Na-2H]- 448.17417 199.7
[M]+ 427.19895 205.5
[M]- 427.20005 205.5
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