CID 135853748

72906-45-7

Structural Information

Molecular Formula
C36H31N9O10S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C)N=NC6=C(C=C(C=C6)N)N
InChI
InChI=1S/C36H31N9O10S3/c1-18-13-20(3-10-27(18)41-43-29-12-5-23(37)17-26(29)38)21-4-11-28(19(2)14-21)42-44-34-30(57(50,51)52)15-22-16-31(58(53,54)55)35(36(46)32(22)33(34)39)45-40-24-6-8-25(9-7-24)56(47,48)49/h3-17,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKey
FGTIKKJKFSWHRW-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

845.1356 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.14288 290.9
[M+Na]+ 868.12482 304.7
[M-H]- 844.12832 295.5
[M+NH4]+ 863.16942 298.4
[M+K]+ 884.09876 294.6
[M+H-H2O]+ 828.13286 276.0
[M+HCOO]- 890.13380 298.5
[M+CH3COO]- 904.14945 300.6
[M+Na-2H]- 866.11027 322.1
[M]+ 845.13505 338.6
[M]- 845.13615 338.6
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.