CID 135666545

52204-07-6

Structural Information

Molecular Formula
C34H27N9O9S3
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)S(=O)(=O)C5=CC=C(C=C5)N=NC6=C(C=C(C=C6)N)N)N)O
InChI
InChI=1S/C34H27N9O9S3/c35-20-6-15-27(26(36)18-20)41-38-22-7-11-24(12-8-22)53(45,46)25-13-9-23(10-14-25)40-42-32-28(54(47,48)49)16-19-17-29(55(50,51)52)33(34(44)30(19)31(32)37)43-39-21-4-2-1-3-5-21/h1-18,44H,35-37H2,(H,47,48,49)(H,50,51,52)
InChIKey
RCUGNUPVYHWJHD-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfonylphenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

801.1094 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.11668 282.5
[M+Na]+ 824.09862 295.9
[M-H]- 800.10212 286.5
[M+NH4]+ 819.14322 289.8
[M+K]+ 840.07256 286.6
[M+H-H2O]+ 784.10666 266.8
[M+HCOO]- 846.10760 290.1
[M+CH3COO]- 860.12325 292.4
[M+Na-2H]- 822.08407 312.2
[M]+ 801.10885 330.6
[M]- 801.10995 330.6
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.