CID 135853715

Dtxsid1069582

Structural Information

Molecular Formula
C34H26N8O11S3
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)NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)O)S(=O)(=O)O)N)O
InChI
InChI=1S/C34H26N8O11S3/c35-31-30-19(17-29(56(51,52)53)33(34(30)44)42-39-21-4-2-1-3-5-21)16-28(55(48,49)50)32(31)41-40-24-12-15-26(27(18-24)54(45,46)47)36-20-6-8-22(9-7-20)37-38-23-10-13-25(43)14-11-23/h1-18,36,43-44H,35H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
LIKPRJJMRZYAOE-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

818.0883 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.09558 282.5
[M+Na]+ 841.07752 295.6
[M-H]- 817.08102 286.4
[M+NH4]+ 836.12212 289.4
[M+K]+ 857.05146 285.3
[M+H-H2O]+ 801.08556 266.8
[M+HCOO]- 863.08650 289.8
[M+CH3COO]- 877.10215 292.1
[M+Na-2H]- 839.06297 310.5
[M]+ 818.08775 327.3
[M]- 818.08885 327.3
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.