CID 173864

2-naphthalenecarboxamide, n-(4-(2,4-bis(1,1-dimethylpropyl)phenoxy)butyl)-4-(((3-(((3-(2-(3-cyano-4,5-dihydro-5-oxo-1-phenyl-1h-pyrazol-4-yl)diazenyl)-4-methoxyphenyl)sulfonyl)amino)phenyl)sulfonyl)amino)-1-hydroxy-

Structural Information

Molecular Formula
C54H58N8O9S2
SMILES
CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)NS(=O)(=O)C4=CC=CC(=C4)NS(=O)(=O)C5=CC(=C(C=C5)OC)N=NC6C(=NN(C6=O)C7=CC=CC=C7)C#N)O)C(C)(C)CC
InChI
InChI=1S/C54H58N8O9S2/c1-8-53(3,4)35-24-26-47(43(30-35)54(5,6)9-2)71-29-16-15-28-56-51(64)42-33-44(40-22-13-14-23-41(40)50(42)63)61-73(68,69)38-21-17-18-36(31-38)60-72(66,67)39-25-27-48(70-7)45(32-39)57-58-49-46(34-55)59-62(52(49)65)37-19-11-10-12-20-37/h10-14,17-27,30-33,49,60-61,63H,8-9,15-16,28-29H2,1-7H3,(H,56,64)
InChIKey
BIBDVUONOGUEJL-UHFFFAOYSA-N
Compound name
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-4-[[3-[[3-[(3-cyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-methoxyphenyl]sulfonylamino]phenyl]sulfonylamino]-1-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1026.3768 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1027.3841 316.9
[M+Na]+ 1049.3660 329.4
[M-H]- 1025.3695 315.2
[M+NH4]+ 1044.4106 321.2
[M+K]+ 1065.3400 314.5
[M+H-H2O]+ 1009.3741 297.6
[M+HCOO]- 1071.3750 321.0
[M+CH3COO]- 1085.3907 322.4
[M+Na-2H]- 1047.3515 334.6
[M]+ 1026.3763 354.8
[M]- 1026.3773 354.8
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.