CID 139594488

Ns00078538

Structural Information

Molecular Formula
C28H18N8O17S3
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C(=C(C=C4)O)O)N=NC5=C(C(=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H18N8O17S3/c37-20-8-6-16(23(26(20)39)33-31-17-5-7-19(36(43)44)28(25(17)38)56(51,52)53)30-32-18-11-15(54(45,46)47)9-12-10-21(55(48,49)50)24(27(40)22(12)18)34-29-13-1-3-14(4-2-13)35(41)42/h1-11,37-40H,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
DCIPMRZOBGVMHK-UHFFFAOYSA-N
Compound name
5-[[3,4-dihydroxy-2-[(2-hydroxy-4-nitro-3-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

833.9952 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.002476 250.0
[M+Na]+ 856.984418 260.8
[M-H]- 832.987924 257.9
[M+NH4]+ 852.029023 258.8
[M+K]+ 872.958358 253.0
[M+H-H2O]+ 816.992460 240.6
[M+HCOO]- 878.993401 259.9
[M+CH3COO]- 893.009051 285.2
[M+Na-2H]- 854.969866 295.0
[M]+ 833.99465142 308.3
[M]- 833.99574858 308.3
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.