CID 135853503

58370-70-0

Structural Information

Molecular Formula
C35H27N11O7S2
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)C5=NC6=C(N5)C=CC(=C6)N=NC7=C(C=C(C=C7)N)N)N)O
InChI
InChI=1S/C35H27N11O7S2/c36-20-8-12-25(24(37)16-20)44-43-23-11-13-26-27(17-23)40-35(39-26)18-6-9-22(10-7-18)42-45-32-28(54(48,49)50)14-19-15-29(55(51,52)53)33(34(47)30(19)31(32)38)46-41-21-4-2-1-3-5-21/h1-17,47H,36-38H2,(H,39,40)(H,48,49,50)(H,51,52,53)
InChIKey
WNIVVAYVZDTFMZ-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

777.1536 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.16088 273.7
[M+Na]+ 800.14282 286.8
[M-H]- 776.14632 274.9
[M+NH4]+ 795.18742 280.3
[M+K]+ 816.11676 280.5
[M+H-H2O]+ 760.15086 256.5
[M+HCOO]- 822.15180 280.7
[M+CH3COO]- 836.16745 283.1
[M+Na-2H]- 798.12827 297.4
[M]+ 777.15305 320.8
[M]- 777.15415 320.8
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.