CID 135484905

Nsc667633

Structural Information

Molecular Formula
C28H18Br2N4O14S2
SMILES
C1=CC(=C(C=C1N=NC2=C(C(=C(C=C2C(=O)O)O)Br)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=C(C(=C(C=C4C(=O)O)O)Br)O)S(=O)(=O)O
InChI
InChI=1S/C28H18Br2N4O14S2/c29-21-17(35)9-15(27(39)40)23(25(21)37)33-31-13-5-3-11(19(7-13)49(43,44)45)1-2-12-4-6-14(8-20(12)50(46,47)48)32-34-24-16(28(41)42)10-18(36)22(30)26(24)38/h1-10,35-38H,(H,39,40)(H,41,42)(H,43,44,45)(H,46,47,48)/b2-1+,33-31?,34-32?
InChIKey
BNYUSFUAAYBECZ-FSHNDARCSA-N
Compound name
4-bromo-2-[[4-[(E)-2-[4-[(3-bromo-6-carboxy-2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-3,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.8628 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.87008 272.6
[M+Na]+ 878.85202 280.3
[M-H]- 854.85552 275.2
[M+NH4]+ 873.89662 276.5
[M+K]+ 894.82596 270.7
[M+H-H2O]+ 838.86006 260.9
[M+HCOO]- 900.86100 277.4
[M+CH3COO]- 914.87665 279.8
[M+Na-2H]- 876.83747 292.6
[M]+ 855.86225 295.7
[M]- 855.86335 295.7
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.