CID 135421924

Stilbenavir free acid

Structural Information

Molecular Formula
C34H24N4O14S4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H24N4O14S4/c39-33-25-7-3-1-5-23(25)31(55(47,48)49)17-27(33)37-35-21-13-11-19(29(15-21)53(41,42)43)9-10-20-12-14-22(16-30(20)54(44,45)46)36-38-28-18-32(56(50,51)52)24-6-2-4-8-26(24)34(28)40/h1-18,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b10-9+,37-35?,38-36?
InChIKey
OORCZLZITMPZPT-YSYJPELISA-N
Compound name
4-hydroxy-3-[[4-[(E)-2-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

840.0172 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 841.02448 266.2
[M+Na]+ 863.00642 281.4
[M-H]- 839.00992 271.4
[M+NH4]+ 858.05102 273.7
[M+K]+ 878.98036 266.5
[M+H-H2O]+ 823.01446 253.5
[M+HCOO]- 885.01540 274.6
[M+CH3COO]- 899.03105 277.3
[M+Na-2H]- 860.99187 287.2
[M]+ 840.01665 307.0
[M]- 840.01775 307.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe