CID 109822

74082-23-8

Structural Information

Molecular Formula
C35H28N6O15S4
SMILES
COC1=C(C=CC(=C1)N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NC4=C(C=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C35H28N6O15S4/c1-55-31-15-23(40-38-21-5-3-19-11-25(57(43,44)45)17-33(27(19)13-21)59(49,50)51)7-9-29(31)36-35(42)37-30-10-8-24(16-32(30)56-2)41-39-22-6-4-20-12-26(58(46,47)48)18-34(28(20)14-22)60(52,53)54/h3-18H,1-2H3,(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
SKMUVNZZRKYVRG-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]carbamoylamino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.04956 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.05684 279.8
[M+Na]+ 923.03878 293.8
[M-H]- 899.04228 285.5
[M+NH4]+ 918.08338 287.2
[M+K]+ 939.01272 280.1
[M+H-H2O]+ 883.04682 266.7
[M+HCOO]- 945.04776 287.8
[M+CH3COO]- 959.06341 290.1
[M+Na-2H]- 921.02423 304.2
[M]+ 900.04901 323.2
[M]- 900.05011 323.2
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.