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
1
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]+ 649.08058 246.3
[M+Na]+ 671.06252 257.1
[M-H]- 647.06602 248.9
[M+NH4]+ 666.10712 252.3
[M+K]+ 687.03646 238.0
[M+H-H2O]+ 631.07056 225.8
[M+HCOO]- 693.07150 253.6
[M+CH3COO]- 707.08715 278.4
[M+Na-2H]- 669.04797 272.8
[M]+ 648.07275 287.8
[M]- 648.07385 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.