CID 113098

2-naphthalenecarboxamide, n-[4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl]-1-hydroxy-4-[[(4-nitrophenyl)sulfonyl]amino]-

Structural Information

Molecular Formula
C37H45N3O7S
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)NS(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])O)C(C)(C)CC
InChI
InChI=1S/C37H45N3O7S/c1-7-36(3,4)25-15-20-33(31(23-25)37(5,6)8-2)47-22-12-11-21-38-35(42)30-24-32(28-13-9-10-14-29(28)34(30)41)39-48(45,46)27-18-16-26(17-19-27)40(43)44/h9-10,13-20,23-24,39,41H,7-8,11-12,21-22H2,1-6H3,(H,38,42)
InChIKey
CSFCRGKRYTURPY-UHFFFAOYSA-N
Compound name
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[(4-nitrophenyl)sulfonylamino]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.29785 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.30513 260.1
[M+Na]+ 698.28707 257.6
[M-H]- 674.29057 266.4
[M+NH4]+ 693.33167 257.4
[M+K]+ 714.26101 249.7
[M+H-H2O]+ 658.29511 252.6
[M+HCOO]- 720.29605 268.6
[M+CH3COO]- 734.31170 271.5
[M+Na-2H]- 696.27252 266.1
[M]+ 675.29730 263.9
[M]- 675.29840 263.9
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.