Stilbenavir free acid (C34H24N4O14S4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	841.024476	266.2
[M+Na]+	863.006418	281.4
[M-H]-	839.009924	271.4
[M+NH4]+	858.051023	273.7
[M+K]+	878.980358	266.5
[M+H-H2O]+	823.014460	253.5
[M+HCOO]-	885.015401	274.6
[M+CH3COO]-	899.031051	277.3
[M+Na-2H]-	860.991866	287.2
[M]+	840.01665142	307.0
[M]-	840.01774858	307.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

841.024476

266.2

[M+Na]+

863.006418

281.4

[M-H]-

839.009924

271.4

[M+NH4]+

858.051023

273.7

[M+K]+

878.980358

266.5

[M+H-H2O]+

823.014460

253.5

[M+HCOO]-

885.015401

274.6

[M+CH3COO]-

899.031051

277.3

[M+Na-2H]-

860.991866

287.2

[M]+

840.01665142

307.0

[M]-

840.01774858

307.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Stilbenavir free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe