CID 386765

Nsc679444

Structural Information

Molecular Formula
C19H25NO6
SMILES
CC1(CC(=O)C(C(C1C(=O)OC)C2=CC=C(C=C2)N(C)C)C(=O)OC)O
InChI
InChI=1S/C19H25NO6/c1-19(24)10-13(21)15(17(22)25-4)14(16(19)18(23)26-5)11-6-8-12(9-7-11)20(2)3/h6-9,14-16,24H,10H2,1-5H3
InChIKey
ZDBRIPNGYGPMKT-UHFFFAOYSA-N
Compound name
dimethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.16818 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.17546 180.6
[M+Na]+ 386.15740 186.2
[M-H]- 362.16090 187.2
[M+NH4]+ 381.20200 195.0
[M+K]+ 402.13134 186.2
[M+H-H2O]+ 346.16544 174.0
[M+HCOO]- 408.16638 198.7
[M+CH3COO]- 422.18203 220.5
[M+Na-2H]- 384.14285 178.8
[M]+ 363.16763 183.6
[M]- 363.16873 183.6
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

No patent data available for this compound.