CID 505600

Tert-butyl 4-[(3-isopropoxyphenyl)(2-naphthylmethyl)amino]-2,4-dioxobutanoate

Structural Information

Molecular Formula
C28H31NO5
SMILES
CC(C)OC1=CC=CC(=C1)N(CC2=CC3=CC=CC=C3C=C2)C(=O)CC(=O)C(=O)OC(C)(C)C
InChI
InChI=1S/C28H31NO5/c1-19(2)33-24-12-8-11-23(16-24)29(26(31)17-25(30)27(32)34-28(3,4)5)18-20-13-14-21-9-6-7-10-22(21)15-20/h6-16,19H,17-18H2,1-5H3
InChIKey
PKJPOROZSHDXPB-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-propan-2-yloxyanilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.2202 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.22748 213.3
[M+Na]+ 484.20942 215.4
[M-H]- 460.21292 220.7
[M+NH4]+ 479.25402 222.0
[M+K]+ 500.18336 214.1
[M+H-H2O]+ 444.21746 203.6
[M+HCOO]- 506.21840 229.8
[M+CH3COO]- 520.23405 241.5
[M+Na-2H]- 482.19487 212.3
[M]+ 461.21965 218.9
[M]- 461.22075 218.9
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.