CID 16129752

71799-74-1

Structural Information

Molecular Formula
C28H17N9O16S2
SMILES
C1=CC(=CC=C1N=NC2=C(C(=CC(=C2O)N=NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C=C4O)S(=O)(=O)O)N=NC5=C(C(=CC(=C5)[N+](=O)[O-])[N+](=O)[O-])O)O)[N+](=O)[O-]
InChI
InChI=1S/C28H17N9O16S2/c38-23-10-17(55(51,52)53)6-12-5-16(54(48,49)50)9-18(24(12)23)30-32-20-11-21(33-31-19-7-15(36(44)45)8-22(26(19)39)37(46)47)28(41)25(27(20)40)34-29-13-1-3-14(4-2-13)35(42)43/h1-11,38-41H,(H,48,49,50)(H,51,52,53)
InChIKey
DLFQBOOBABMDKU-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-5-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]-3-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

105
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 241.9
[M+Na]+ 822.01266 248.1
[M+NH4]+ 817.05726 248.0
[M+K]+ 837.98660 246.5
[M-H]- 798.01616 242.6
[M+Na-2H]- 819.99811 272.6
[M]+ 799.02289 246.4
[M]- 799.02399 246.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe