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 263.1
[M+Na]+ 939.04492 270.9
[M+NH4]+ 934.08952 269.0
[M+K]+ 955.01886 268.0
[M-H]- 915.04842 263.9
[M+Na-2H]- 937.03037 290.9
[M]+ 916.05515 267.5
[M]- 916.05625 267.5
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.