CID 505603

Tert-butyl 4-[3-[benzyl(methyl)carbamoyl]-n-(2-naphthylmethyl)anilino]-2,4-dioxo-butanoate

Structural Information

Molecular Formula
C34H34N2O5
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C(=O)N(C)CC4=CC=CC=C4
InChI
InChI=1S/C34H34N2O5/c1-34(2,3)41-33(40)30(37)21-31(38)36(23-25-17-18-26-13-8-9-14-27(26)19-25)29-16-10-15-28(20-29)32(39)35(4)22-24-11-6-5-7-12-24/h5-20H,21-23H2,1-4H3
InChIKey
MCPHBMHPRHBBGH-UHFFFAOYSA-N
Compound name
tert-butyl 4-[3-[benzyl(methyl)carbamoyl]-N-(naphthalen-2-ylmethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.24677 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.25405 235.3
[M+Na]+ 573.23599 234.8
[M-H]- 549.23949 246.0
[M+NH4]+ 568.28059 239.4
[M+K]+ 589.20993 233.5
[M+H-H2O]+ 533.24403 223.1
[M+HCOO]- 595.24497 252.2
[M+CH3COO]- 609.26062 261.5
[M+Na-2H]- 571.22144 233.8
[M]+ 550.24622 239.4
[M]- 550.24732 239.4
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.