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 268.7
[M+Na]+ 819.17648 283.0
[M-H]- 795.17998 272.2
[M+NH4]+ 814.22108 275.5
[M+K]+ 835.15042 268.8
[M+H-H2O]+ 779.18452 252.8
[M+HCOO]- 841.18546 276.4
[M+CH3COO]- 855.20111 279.3
[M+Na-2H]- 817.16193 294.2
[M]+ 796.18671 308.2
[M]- 796.18781 308.2
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