CID 505610

Tert-butyl 4-[{3-[(4-hydroxypiperidin-1-yl)carbonyl]phenyl}(2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C31H34N2O6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C(=O)N4CCC(CC4)O
InChI
InChI=1S/C31H34N2O6/c1-31(2,3)39-30(38)27(35)19-28(36)33(20-21-11-12-22-7-4-5-8-23(22)17-21)25-10-6-9-24(18-25)29(37)32-15-13-26(34)14-16-32/h4-12,17-18,26,34H,13-16,19-20H2,1-3H3
InChIKey
YVAMLOGMUNICLK-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3-(4-hydroxypiperidine-1-carbonyl)-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.2417 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.24898 225.5
[M+Na]+ 553.23092 224.5
[M-H]- 529.23442 232.2
[M+NH4]+ 548.27552 228.3
[M+K]+ 569.20486 222.6
[M+H-H2O]+ 513.23896 214.2
[M+HCOO]- 575.23990 235.3
[M+CH3COO]- 589.25555 250.3
[M+Na-2H]- 551.21637 222.6
[M]+ 530.24115 224.7
[M]- 530.24225 224.7
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

No patent data available for this compound.