CID 135666628

Einecs 277-110-2

Structural Information

Molecular Formula
C23H16N6O16S3
SMILES
C1=CC(=C(C2=CC(=C(C(=C21)O)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)S(=O)(=O)O)N=NC4=CC(=CC(=C4O)C(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C23H16N6O16S3/c24-13-2-1-10-11(18(13)27-26-15-6-9(46(37,38)39)5-12(20(15)30)23(33)34)7-16(47(40,41)42)19(21(10)31)28-25-14-3-8(29(35)36)4-17(22(14)32)48(43,44)45/h1-7,30-32H,24H2,(H,33,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChIKey
PXONBQYHLKXMNK-UHFFFAOYSA-N
Compound name
3-[[2-amino-5-hydroxy-6-[(2-hydroxy-5-nitro-3-sulfophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2-hydroxy-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.9785 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.98578 238.6
[M+Na]+ 750.96772 249.0
[M-H]- 726.97122 243.8
[M+NH4]+ 746.01232 245.8
[M+K]+ 766.94166 240.3
[M+H-H2O]+ 710.97576 227.9
[M+HCOO]- 772.97670 247.2
[M+CH3COO]- 786.99235 250.6
[M+Na-2H]- 748.95317 274.1
[M]+ 727.97795 284.0
[M]- 727.97905 284.0
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.