CID 135755666

Einecs 282-059-4

Structural Information

Molecular Formula
C28H23N5O16S5
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)N)O
InChI
InChI=1S/C28H23N5O16S5/c29-24-23-16(13-21(51(37,38)39)25(24)32-30-17-6-8-18(9-7-17)50(35,36)12-11-49-54(46,47)48)14-22(52(40,41)42)26(27(23)34)33-31-20-10-5-15-3-1-2-4-19(15)28(20)53(43,44)45/h1-10,13-14,34H,11-12,29H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)
InChIKey
HAFCPQLXQRXRCZ-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.97437 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.98165 257.7
[M+Na]+ 867.96359 271.9
[M-H]- 843.96709 262.5
[M+NH4]+ 863.00819 264.9
[M+K]+ 883.93753 258.6
[M+H-H2O]+ 827.97163 247.7
[M+HCOO]- 889.97257 266.0
[M+CH3COO]- 903.98822 268.7
[M+Na-2H]- 865.94904 279.0
[M]+ 844.97382 296.0
[M]- 844.97492 296.0
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.