CID 386767

Nsc679446

Structural Information

Molecular Formula
C26H31NO6
SMILES
CCOC(=O)C1C(C(C(CC1=O)(C2=CC=CC=C2)O)C(=O)OCC)C3=CC=C(C=C3)N(C)C
InChI
InChI=1S/C26H31NO6/c1-5-32-24(29)22-20(28)16-26(31,18-10-8-7-9-11-18)23(25(30)33-6-2)21(22)17-12-14-19(15-13-17)27(3)4/h7-15,21-23,31H,5-6,16H2,1-4H3
InChIKey
VFUJCGSMUUQBOA-UHFFFAOYSA-N
Compound name
diethyl 2-[4-(dimethylamino)phenyl]-4-hydroxy-6-oxo-4-phenylcyclohexane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.21515 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.22243 208.1
[M+Na]+ 476.20437 211.4
[M-H]- 452.20787 216.9
[M+NH4]+ 471.24897 217.8
[M+K]+ 492.17831 209.9
[M+H-H2O]+ 436.21241 198.6
[M+HCOO]- 498.21335 224.9
[M+CH3COO]- 512.22900 237.2
[M+Na-2H]- 474.18982 204.8
[M]+ 453.21460 210.5
[M]- 453.21570 210.5
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

No patent data available for this compound.