CID 135853966

Einecs 281-032-4

Structural Information

Molecular Formula
C28H21N7O8S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)O)N)O
InChI
InChI=1S/C28H21N7O8S2/c29-25-24-16(15-23(45(41,42)43)27(28(24)37)35-32-17-4-2-1-3-5-17)14-22(44(38,39)40)26(25)34-33-19-8-6-18(7-9-19)30-31-20-10-12-21(36)13-11-20/h1-15,36-37H,29H2,(H,38,39,40)(H,41,42,43)
InChIKey
IHMMTMQURCCPQQ-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[(4-hydroxyphenyl)diazenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

647.0893 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.09658 239.7
[M+Na]+ 670.07852 243.4
[M-H]- 646.08202 252.6
[M+NH4]+ 665.12312 239.2
[M+K]+ 686.05246 240.2
[M+H-H2O]+ 630.08656 226.9
[M+HCOO]- 692.08750 257.7
[M+CH3COO]- 706.10315 282.3
[M+Na-2H]- 668.06397 280.9
[M]+ 647.08875 244.7
[M]- 647.08985 244.7
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.