CID 505562

Butanoic acid, 4-[(2-naphthalenylmethyl)[3-(trifluoromethyl)phenyl]amino]-2,4-dioxo-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C26H24F3NO4
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C26H24F3NO4/c1-25(2,3)34-24(33)22(31)15-23(32)30(21-10-6-9-20(14-21)26(27,28)29)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3
InChIKey
YEOOSVGYGQNXCI-UHFFFAOYSA-N
Compound name
tert-butyl 4-[N-(naphthalen-2-ylmethyl)-3-(trifluoromethyl)anilino]-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.16574 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.17302 211.2
[M+Na]+ 494.15496 215.5
[M-H]- 470.15846 215.2
[M+NH4]+ 489.19956 219.7
[M+K]+ 510.12890 212.3
[M+H-H2O]+ 454.16300 199.5
[M+HCOO]- 516.16394 224.5
[M+CH3COO]- 530.17959 240.3
[M+Na-2H]- 492.14041 211.5
[M]+ 471.16519 211.5
[M]- 471.16629 211.5
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.