CID 16130948

Dtxsid2072047

Structural Information

Molecular Formula
C28H17N9O16S2
SMILES
C1=CC(=CC=C1N=NC2=CC(=C3C=C(C=C(C3=C2O)N=NC4=C(C=C(C(=C4)N=NC5=C(C(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])O)O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H17N9O16S2/c38-23-11-24(39)18(31-34-20-5-14(36(44)45)6-22(27(20)40)37(46)47)9-17(23)30-32-19-8-15(54(48,49)50)7-16-25(55(51,52)53)10-21(28(41)26(16)19)33-29-12-1-3-13(4-2-12)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)
InChIKey
WEAJYWBABONVQU-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

799.02344 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.03072 239.5
[M+Na]+ 822.01266 248.3
[M-H]- 798.01616 248.0
[M+NH4]+ 817.05726 248.7
[M+K]+ 837.98660 243.5
[M+H-H2O]+ 782.02070 231.3
[M+HCOO]- 844.02164 250.0
[M+CH3COO]- 858.03729 275.5
[M+Na-2H]- 819.99811 292.9
[M]+ 799.02289 305.3
[M]- 799.02399 305.3
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.