CID 44146882

Dtxsid10889106

Structural Information

Molecular Formula
C80H124N10O9S5
SMILES
CCCCCCCCCCCCCCCCCCN1CC(SC1C2=C(C=CC(=C2)S(=O)(=O)NCCCN(CCCNS(=O)(=O)C3=CC(=C(C=C3)O)C4N(CC(S4)(C)C)CCCCCCCCCCCCCCCCCC)S(=O)(=O)C5=CC=CC(=C5)N=NC6C(=NN(C6=O)C7=CC=CC=C7)C#N)O)(C)C
InChI
InChI=1S/C80H124N10O9S5/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-55-87-63-79(3,4)100-77(87)70-60-67(49-51-73(70)91)102(94,95)82-53-43-57-89(104(98,99)69-48-42-45-65(59-69)84-85-75-72(62-81)86-90(76(75)93)66-46-38-37-39-47-66)58-44-54-83-103(96,97)68-50-52-74(92)71(61-68)78-88(64-80(5,6)101-78)56-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-39,42,45-52,59-61,75,77-78,82-83,91-92H,7-36,40-41,43-44,53-58,63-64H2,1-6H3
InChIKey
DYOWVPBOSVXWJW-UHFFFAOYSA-N
Compound name
N-[3-[[3-[(3-cyano-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]phenyl]sulfonyl-[3-[[3-(5,5-dimethyl-3-octadecyl-1,3-thiazolidin-2-yl)-4-hydroxyphenyl]sulfonylamino]propyl]amino]propyl]-3-(5,5-dimethyl-3-octadecyl-1,3-thiazolidin-2-yl)-4-hydroxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1528.8157 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1529.8230 345.2
[M+Na]+ 1551.8049 360.2
[M-H]- 1527.8084 344.3
[M+NH4]+ 1546.8495 350.4
[M+K]+ 1567.7789 345.4
[M+H-H2O]+ 1511.8130 330.4
[M+HCOO]- 1573.8139 349.3
[M+CH3COO]- 1587.8296 349.6
[M+Na-2H]- 1549.7904 360.2
[M]+ 1528.8152 382.9
[M]- 1528.8162 382.9
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.