CID 136075896

69929-14-2

Structural Information

Molecular Formula
C34H27N7O11S3
SMILES
C1=CC=C(C=C1)NC2=CC(=C(C=C2)N=NC3=CC=C(C=C3)NC4=C(C=C(C=C4)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N)O)S(=O)(=O)O)O
InChI
InChI=1S/C34H27N7O11S3/c35-26-18-25(53(44,45)46)14-19-15-31(55(50,51)52)33(34(43)32(19)26)41-39-24-11-13-28(30(17-24)54(47,48)49)37-21-6-8-22(9-7-21)38-40-27-12-10-23(16-29(27)42)36-20-4-2-1-3-5-20/h1-18,36-37,42-43H,35H2,(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
UKPCWWVIRIKHNU-UHFFFAOYSA-N
Compound name
5-amino-3-[[4-[4-[(4-anilino-2-hydroxyphenyl)diazenyl]anilino]-3-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

805.0931 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.10038 278.9
[M+Na]+ 828.08232 292.5
[M-H]- 804.08582 282.7
[M+NH4]+ 823.12692 285.9
[M+K]+ 844.05626 282.0
[M+H-H2O]+ 788.09036 263.2
[M+HCOO]- 850.09130 286.4
[M+CH3COO]- 864.10695 288.8
[M+Na-2H]- 826.06777 305.8
[M]+ 805.09255 322.8
[M]- 805.09365 322.8
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

patents stripe