CID 4322957

1-hydroxy-5'-nitro-2'-(2-(4-tert-octylphenoxy)ethoxy)-2-naphthanilide

Structural Information

Molecular Formula
C33H36N2O6
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOC2=C(C=C(C=C2)[N+](=O)[O-])NC(=O)C3=C(C4=CC=CC=C4C=C3)O
InChI
InChI=1S/C33H36N2O6/c1-32(2,3)21-33(4,5)23-11-14-25(15-12-23)40-18-19-41-29-17-13-24(35(38)39)20-28(29)34-31(37)27-16-10-22-8-6-7-9-26(22)30(27)36/h6-17,20,36H,18-19,21H2,1-5H3,(H,34,37)
InChIKey
YLLOZNGBTSDGQM-UHFFFAOYSA-N
Compound name
1-hydroxy-N-[5-nitro-2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]phenyl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

556.2573 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26458 235.8
[M+Na]+ 579.24652 248.7
[M+NH4]+ 574.29112 240.2
[M+K]+ 595.22046 244.3
[M-H]- 555.25002 242.1
[M+Na-2H]- 577.23197 242.8
[M]+ 556.25675 239.5
[M]- 556.25785 239.5
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