CID 16130952

63589-11-7

Structural Information

Molecular Formula
C28H17N9O16S2
SMILES
C1=CC(=CC=C1N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=C(C=C4O)O)N=NC5=C(C=C(C=C5O)[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C28H17N9O16S2/c38-21-11-22(39)18(31-33-26-20(37(46)47)7-15(36(44)45)8-23(26)40)10-17(21)30-32-19-9-16(54(48,49)50)5-12-6-24(55(51,52)53)27(28(41)25(12)19)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
VWJBRAWWLDWUMY-UHFFFAOYSA-N
Compound name
5-[[2,4-dihydroxy-5-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

799.02344 Da
Monoisotopic Mass

4.1
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.