CID 505647

3-[[4-(1,1-dimethylpropoxy)-3,4-dioxo-butanoyl]-(2-naphthylmethyl)amino]benzoic acid

Structural Information

Molecular Formula
C27H27NO6
SMILES
CCC(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/C27H27NO6/c1-4-27(2,3)34-26(33)23(29)16-24(30)28(22-11-7-10-21(15-22)25(31)32)17-18-12-13-19-8-5-6-9-20(19)14-18/h5-15H,4,16-17H2,1-3H3,(H,31,32)
InChIKey
IUXMNHRCAHEMHQ-UHFFFAOYSA-N
Compound name
3-[[4-(2-methylbutan-2-yloxy)-3,4-dioxobutanoyl]-(naphthalen-2-ylmethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.18384 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.19112 209.6
[M+Na]+ 484.17306 211.6
[M-H]- 460.17656 215.7
[M+NH4]+ 479.21766 217.2
[M+K]+ 500.14700 210.0
[M+H-H2O]+ 444.18110 200.2
[M+HCOO]- 506.18204 225.3
[M+CH3COO]- 520.19769 238.6
[M+Na-2H]- 482.15851 209.0
[M]+ 461.18329 213.8
[M]- 461.18439 213.8
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.