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
2
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]+ 861.10618 263.6
[M+Na]+ 883.08812 271.5
[M+NH4]+ 878.13272 269.8
[M+K]+ 899.06206 267.3
[M-H]- 859.09162 264.6
[M+Na-2H]- 881.07357 291.2
[M]+ 860.09835 268.4
[M]- 860.09945 268.4
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.