CID 5388195

Nsc633421

Structural Information

Molecular Formula
C28H24N4O12S4
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H24N4O12S4/c29-21-9-5-17(25(13-21)45(33,34)35)1-3-19-7-11-23(15-27(19)47(39,40)41)31-32-24-12-8-20(28(16-24)48(42,43)44)4-2-18-6-10-22(30)14-26(18)46(36,37)38/h1-16H,29-30H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)/b3-1+,4-2+,32-31?
InChIKey
LHFWKLMSLXEBHL-PGAINQJMSA-N
Compound name
5-amino-2-[(E)-2-[4-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.02734 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.03462 246.0
[M+Na]+ 759.01656 260.2
[M-H]- 735.02006 249.9
[M+NH4]+ 754.06116 252.8
[M+K]+ 774.99050 246.7
[M+H-H2O]+ 719.02460 232.8
[M+HCOO]- 781.02554 254.2
[M+CH3COO]- 795.04119 274.1
[M+Na-2H]- 757.00201 268.5
[M]+ 736.02679 282.8
[M]- 736.02789 282.8
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.