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]+ 800.030716 239.5
[M+Na]+ 822.012658 248.3
[M-H]- 798.016164 248.0
[M+NH4]+ 817.057263 248.7
[M+K]+ 837.986598 243.5
[M+H-H2O]+ 782.020700 231.3
[M+HCOO]- 844.021641 250.0
[M+CH3COO]- 858.037291 275.5
[M+Na-2H]- 819.998106 292.9
[M]+ 799.02289142 305.3
[M]- 799.02398858 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.