CID 135666584

79135-92-5

Structural Information

Molecular Formula
C36H28N8O12S3
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=CC=C(C=C2)N=NC3=C(C=C4C=C(C(=C(C4=C3N)O)N=NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H28N8O12S3/c1-19(45)32(36(47)38-21-7-3-2-4-8-21)42-39-22-11-13-23(14-12-22)40-43-33-28(58(51,52)53)17-20-18-29(59(54,55)56)34(35(46)30(20)31(33)37)44-41-26-15-16-27(57(48,49)50)25-10-6-5-9-24(25)26/h2-18,32,46H,37H2,1H3,(H,38,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
NLWJOLRIRSJRKQ-UHFFFAOYSA-N
Compound name
4-amino-3-[[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

860.0989 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.106176 282.3
[M+Na]+ 883.088118 294.2
[M-H]- 859.091624 288.1
[M+NH4]+ 878.132723 289.5
[M+K]+ 899.062058 283.3
[M+H-H2O]+ 843.096160 266.5
[M+HCOO]- 905.097101 289.9
[M+CH3COO]- 919.112751 292.1
[M+Na-2H]- 881.073566 312.0
[M]+ 860.09835142 331.3
[M]- 860.09944858 331.3
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.