CID 106848

Dtxsid10889863

Structural Information

Molecular Formula
C23H20Br4N4O9S2
SMILES
CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C=CC(=C3)NC(=O)C(CBr)Br)S(=O)(=O)O)S(=O)(=O)O)C(=O)C(CBr)Br
InChI
InChI=1S/C23H20Br4N4O9S2/c1-31(23(34)16(27)10-25)13-3-4-14-11(6-13)7-19(42(38,39)40)20(21(14)32)30-29-17-8-12(28-22(33)15(26)9-24)2-5-18(17)41(35,36)37/h2-8,15-16,32H,9-10H2,1H3,(H,28,33)(H,35,36,37)(H,38,39,40)
InChIKey
VQHZGUHJQQJQMU-UHFFFAOYSA-N
Compound name
3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-7-[2,3-dibromopropanoyl(methyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

875.74054 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 876.74782 184.0
[M+Na]+ 898.72976 184.2
[M-H]- 874.73326 186.6
[M+NH4]+ 893.77436 186.1
[M+K]+ 914.70370 171.8
[M+H-H2O]+ 858.73780 196.3
[M+HCOO]- 920.73874 182.6
[M+CH3COO]- 934.75439 262.2
[M+Na-2H]- 896.71521 184.7
[M]+ 875.73999 220.5
[M]- 875.74109 220.5
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.