CID 160852

6507-79-5

Structural Information

Molecular Formula
C40H36N4O10S2
SMILES
CC1=C(C=CC(=C1)C2(CCCCC2)C3=CC(=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)O)S(=O)(=O)O)C)N=NC6=C(C=C7C=CC(=CC7=C6O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N4O10S2/c1-22-16-26(8-12-32(22)41-43-36-34(55(49,50)51)18-24-6-10-28(45)20-30(24)38(36)47)40(14-4-3-5-15-40)27-9-13-33(23(2)17-27)42-44-37-35(56(52,53)54)19-25-7-11-29(46)21-31(25)39(37)48/h6-13,16-21,45-48H,3-5,14-15H2,1-2H3,(H,49,50,51)(H,52,53,54)
InChIKey
AGZQJVVQOQGFKV-UHFFFAOYSA-N
Compound name
3-[[4-[1-[4-[(1,7-dihydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]cyclohexyl]-2-methylphenyl]diazenyl]-4,6-dihydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

796.18726 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.19454 263.3
[M+Na]+ 819.17648 268.3
[M+NH4]+ 814.22108 266.7
[M+K]+ 835.15042 267.8
[M-H]- 795.17998 261.4
[M+Na-2H]- 817.16193 285.9
[M]+ 796.18671 265.1
[M]- 796.18781 265.1
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