CID 15954683

4-[[1-ethoxy-2-oxo-2-(2-phenanthryl)ethyl]amino]benzoic acid

Structural Information

Molecular Formula
C25H21NO4
SMILES
CCOC(C(=O)C1=CC2=C(C=C1)C3=CC=CC=C3C=C2)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C25H21NO4/c1-2-30-24(26-20-12-9-17(10-13-20)25(28)29)23(27)19-11-14-22-18(15-19)8-7-16-5-3-4-6-21(16)22/h3-15,24,26H,2H2,1H3,(H,28,29)
InChIKey
KSPGTGKYIBFNSJ-UHFFFAOYSA-N
Compound name
4-[(1-ethoxy-2-oxo-2-phenanthren-2-ylethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

399.14706 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.15434 194.1
[M+Na]+ 422.13628 199.5
[M-H]- 398.13978 200.7
[M+NH4]+ 417.18088 205.0
[M+K]+ 438.11022 194.6
[M+H-H2O]+ 382.14432 184.3
[M+HCOO]- 444.14526 212.6
[M+CH3COO]- 458.16091 225.8
[M+Na-2H]- 420.12173 198.0
[M]+ 399.14651 196.5
[M]- 399.14761 196.5
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

patents stripe