CID 482998

3-[(3,5-dimethoxyphenyl)diazenyl]-7-[({6-[(3,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}amino)carbonylamino]-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C37H32N6O13S2
SMILES
COC1=CC(=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC(=CC(=C6)OC)OC)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C37H32N6O13S2/c1-53-25-13-23(14-26(17-25)54-2)40-42-33-31(57(47,48)49)11-19-9-21(5-7-29(19)35(33)44)38-37(46)39-22-6-8-30-20(10-22)12-32(58(50,51)52)34(36(30)45)43-41-24-15-27(55-3)18-28(16-24)56-4/h5-18,44-45H,1-4H3,(H2,38,39,46)(H,47,48,49)(H,50,51,52)
InChIKey
UENVDRJYKIDRCO-UHFFFAOYSA-N
Compound name
3-[(3,5-dimethoxyphenyl)diazenyl]-7-[[6-[(3,5-dimethoxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

832.14685 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.15413 283.6
[M+Na]+ 855.13607 295.6
[M-H]- 831.13957 287.4
[M+NH4]+ 850.18067 289.9
[M+K]+ 871.11001 283.3
[M+H-H2O]+ 815.14411 268.2
[M+HCOO]- 877.14505 290.4
[M+CH3COO]- 891.16070 292.9
[M+Na-2H]- 853.12152 310.7
[M]+ 832.14630 324.1
[M]- 832.14740 324.1
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