CID 386763

Nsc679442

Structural Information

Molecular Formula
C21H29NO6
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C)O)C(=O)OCC)C2=CC=C(C=C2)N(C)C
InChI
InChI=1S/C21H29NO6/c1-6-27-19(24)17-15(23)12-21(3,26)18(20(25)28-7-2)16(17)13-8-10-14(11-9-13)22(4)5/h8-11,16-18,26H,6-7,12H2,1-5H3
InChIKey
QUSPUJJUTGSQHE-UHFFFAOYSA-N
Compound name
diethyl 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

391.1995 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.20678 189.7
[M+Na]+ 414.18872 194.3
[M-H]- 390.19222 195.8
[M+NH4]+ 409.23332 202.8
[M+K]+ 430.16266 194.0
[M+H-H2O]+ 374.19676 182.6
[M+HCOO]- 436.19770 207.1
[M+CH3COO]- 450.21335 226.4
[M+Na-2H]- 412.17417 186.8
[M]+ 391.19895 193.3
[M]- 391.20005 193.3
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

No patent data available for this compound.