CID 136144523

83232-53-5

Structural Information

Molecular Formula
C36H30N4O18S4
SMILES
CCOC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)OCC)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C36H30N4O18S4/c1-3-57-27-15-21(59(45,46)47)9-19-13-29(61(51,52)53)33(35(43)31(19)27)39-37-23-7-5-17(11-25(23)41)18-6-8-24(26(42)12-18)38-40-34-30(62(54,55)56)14-20-10-22(60(48,49)50)16-28(58-4-2)32(20)36(34)44/h5-16,41-44H,3-4H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
SGPZZBCQEDVKIL-UHFFFAOYSA-N
Compound name
5-ethoxy-3-[[4-[4-[(8-ethoxy-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-2-hydroxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.0438 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.05108 282.2
[M+Na]+ 957.03302 297.2
[M-H]- 933.03652 288.0
[M+NH4]+ 952.07762 289.6
[M+K]+ 973.00696 281.8
[M+H-H2O]+ 917.04106 271.1
[M+HCOO]- 979.04200 290.2
[M+CH3COO]- 993.05765 292.5
[M+Na-2H]- 955.01847 304.7
[M]+ 934.04325 320.2
[M]- 934.04435 320.2
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

No patent data available for this compound.