CID 106542

Einecs 268-426-1

Structural Information

Molecular Formula
C28H20N6O9S2
SMILES
C1=CC(=CC=C1NC(=O)C(=O)O)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N6O9S2/c29-23-9-10-25(21-13-17(44(38,39)40)5-7-19(21)23)34-33-24-11-12-26(22-14-18(45(41,42)43)6-8-20(22)24)32-31-16-3-1-15(2-4-16)30-27(35)28(36)37/h1-14H,29H2,(H,30,35)(H,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
ONDFTSDPMNBWQA-UHFFFAOYSA-N
Compound name
2-[4-[[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

648.0733 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.080576 246.3
[M+Na]+ 671.062518 257.1
[M-H]- 647.066024 248.9
[M+NH4]+ 666.107123 252.3
[M+K]+ 687.036458 238.0
[M+H-H2O]+ 631.070560 225.8
[M+HCOO]- 693.071501 253.6
[M+CH3COO]- 707.087151 278.4
[M+Na-2H]- 669.047966 272.8
[M]+ 648.07275142 287.8
[M]- 648.07384858 287.8
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.