CID 104702

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

Structural Information

Molecular Formula
C37H47N3O5S
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)C(C)(C)CC
InChI
InChI=1S/C37H47N3O5S/c1-7-36(3,4)25-15-20-33(31(23-25)37(5,6)8-2)45-22-12-11-21-39-35(42)30-24-32(28-13-9-10-14-29(28)34(30)41)40-46(43,44)27-18-16-26(38)17-19-27/h9-10,13-20,23-24,40-41H,7-8,11-12,21-22,38H2,1-6H3,(H,39,42)
InChIKey
FHJFJDVDDHVPJJ-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfonylamino]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

645.32367 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.33095 257.4
[M+Na]+ 668.31289 257.6
[M-H]- 644.31639 263.6
[M+NH4]+ 663.35749 257.1
[M+K]+ 684.28683 252.8
[M+H-H2O]+ 628.32093 246.3
[M+HCOO]- 690.32187 265.8
[M+CH3COO]- 704.33752 276.5
[M+Na-2H]- 666.29834 259.0
[M]+ 645.32312 262.2
[M]- 645.32422 262.2
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