CID 174993

72245-59-1

Structural Information

Molecular Formula
C34H28N8O15S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)OC)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H28N8O15S4/c1-15-7-25(40-42-32-28(61(54,55)56)11-17-9-21(59(48,49)50)13-23(36)30(17)34(32)44)26(57-2)14-24(15)39-37-18-3-5-19(6-4-18)38-41-31-27(60(51,52)53)10-16-8-20(58(45,46)47)12-22(35)29(16)33(31)43/h3-14,43-44H,35-36H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
IPWUFKFRAAUBPL-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.0557 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.06298 292.2
[M+Na]+ 939.04492 306.2
[M-H]- 915.04842 297.7
[M+NH4]+ 934.08952 299.8
[M+K]+ 955.01886 294.6
[M+H-H2O]+ 899.05296 280.4
[M+HCOO]- 961.05390 299.9
[M+CH3COO]- 975.06955 301.8
[M+Na-2H]- 937.03037 319.7
[M]+ 916.05515 335.8
[M]- 916.05625 335.8
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.