CID 172949

72017-89-1

Structural Information

Molecular Formula
C32H24N8O14S4
SMILES
C1=CC(=CC=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)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C32H24N8O14S4/c33-23-13-21(55(43,44)45)9-15-11-25(57(49,50)51)29(31(41)27(15)23)39-37-19-5-1-17(2-6-19)35-36-18-3-7-20(8-4-18)38-40-30-26(58(52,53)54)12-16-10-22(56(46,47)48)14-24(34)28(16)32(30)42/h1-14,41-42H,33-34H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
AIWLMUMQMQFXTM-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.0295 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.03678 284.7
[M+Na]+ 895.01872 298.4
[M-H]- 871.02222 289.7
[M+NH4]+ 890.06332 292.1
[M+K]+ 910.99266 287.7
[M+H-H2O]+ 855.02676 272.2
[M+HCOO]- 917.02770 292.4
[M+CH3COO]- 931.04335 294.5
[M+Na-2H]- 893.00417 311.3
[M]+ 872.02895 328.8
[M]- 872.03005 328.8
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.