CID 505598

3-[(4-tert-butoxy-3,4-dioxo-butanoyl)-(2-naphthylmethyl)amino]benzoic acid

Structural Information

Molecular Formula
C26H25NO6
SMILES
CC(C)(C)OC(=O)C(=O)CC(=O)N(CC1=CC2=CC=CC=C2C=C1)C3=CC=CC(=C3)C(=O)O
InChI
InChI=1S/C26H25NO6/c1-26(2,3)33-25(32)22(28)15-23(29)27(21-10-6-9-20(14-21)24(30)31)16-17-11-12-18-7-4-5-8-19(18)13-17/h4-14H,15-16H2,1-3H3,(H,30,31)
InChIKey
AMKWBQJQFPXIFG-UHFFFAOYSA-N
Compound name
3-[[4-[(2-methylpropan-2-yl)oxy]-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16818 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17546 205.2
[M+Na]+ 470.15740 207.8
[M-H]- 446.16090 211.7
[M+NH4]+ 465.20200 213.6
[M+K]+ 486.13134 206.4
[M+H-H2O]+ 430.16544 196.1
[M+HCOO]- 492.16638 221.3
[M+CH3COO]- 506.18203 235.1
[M+Na-2H]- 468.14285 205.2
[M]+ 447.16763 209.1
[M]- 447.16873 209.1
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.