CID 132379

Rg 14893

Structural Information

Molecular Formula
C29H27NO4
SMILES
CN(CCC1=CC=CC=C1)C(=O)CC2=C3C=CC=C(C3=CC(=C2)C(=O)O)OCC4=CC=CC=C4
InChI
InChI=1S/C29H27NO4/c1-30(16-15-21-9-4-2-5-10-21)28(31)19-23-17-24(29(32)33)18-26-25(23)13-8-14-27(26)34-20-22-11-6-3-7-12-22/h2-14,17-18H,15-16,19-20H2,1H3,(H,32,33)
InChIKey
VPJQGXIZXVPFOC-UHFFFAOYSA-N
Compound name
4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylmethoxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

453.194 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.20128 212.4
[M+Na]+ 476.18322 215.4
[M-H]- 452.18672 221.6
[M+NH4]+ 471.22782 220.2
[M+K]+ 492.15716 210.7
[M+H-H2O]+ 436.19126 200.8
[M+HCOO]- 498.19220 231.2
[M+CH3COO]- 512.20785 237.3
[M+Na-2H]- 474.16867 212.8
[M]+ 453.19345 214.8
[M]- 453.19455 214.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe