CID 135570856

72906-31-1

Structural Information

Molecular Formula
C28H23N9O10S3
SMILES
C1=CC(=CC=C1N=NC2=C(C=C(C=C2)N)N)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H23N9O10S3/c29-15-1-10-21(20(30)13-15)35-32-16-2-4-17(5-3-16)33-36-26-22(49(42,43)44)11-14-12-23(50(45,46)47)27(28(38)24(14)25(26)31)37-34-18-6-8-19(9-7-18)48(39,40)41/h1-13,38H,29-31H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
GAEMZGRKJDSHKZ-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

741.073 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.08028 269.4
[M+Na]+ 764.06222 281.4
[M-H]- 740.06572 272.2
[M+NH4]+ 759.10682 276.0
[M+K]+ 780.03616 273.5
[M+H-H2O]+ 724.07026 254.9
[M+HCOO]- 786.07120 276.6
[M+CH3COO]- 800.08685 279.2
[M+Na-2H]- 762.04767 299.2
[M]+ 741.07245 312.9
[M]- 741.07355 312.9
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.