CID 160839

6459-69-4

Structural Information

Molecular Formula
C40H36N4O12S2
SMILES
COC1=C(C=CC(=C1)C2(CCCCC2)C3=CC(=C(C=C3)N=NC4=C(C=C5C=CC(=CC5=C4O)O)S(=O)(=O)O)OC)N=NC6=C(C=C7C=CC(=CC7=C6O)O)S(=O)(=O)O
InChI
InChI=1S/C40H36N4O12S2/c1-55-32-18-24(8-12-30(32)41-43-36-34(57(49,50)51)16-22-6-10-26(45)20-28(22)38(36)47)40(14-4-3-5-15-40)25-9-13-31(33(19-25)56-2)42-44-37-35(58(52,53)54)17-23-7-11-27(46)21-29(23)39(37)48/h6-13,16-21,45-48H,3-5,14-15H2,1-2H3,(H,49,50,51)(H,52,53,54)
InChIKey
LREXSNYMCUVGLE-UHFFFAOYSA-N
Compound name
3-[[4-[1-[4-[(1,7-dihydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]cyclohexyl]-2-methoxyphenyl]diazenyl]-4,6-dihydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

432
Patents

828.1771 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.18438 273.8
[M+Na]+ 851.16632 287.4
[M-H]- 827.16982 277.1
[M+NH4]+ 846.21092 280.2
[M+K]+ 867.14026 273.2
[M+H-H2O]+ 811.17436 257.9
[M+HCOO]- 873.17530 281.0
[M+CH3COO]- 887.19095 283.8
[M+Na-2H]- 849.15177 298.6
[M]+ 828.17655 311.4
[M]- 828.17765 311.4
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.