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 282.3
[M+Na]+ 883.08812 294.2
[M-H]- 859.09162 288.1
[M+NH4]+ 878.13272 289.5
[M+K]+ 899.06206 283.3
[M+H-H2O]+ 843.09616 266.5
[M+HCOO]- 905.09710 289.9
[M+CH3COO]- 919.11275 292.1
[M+Na-2H]- 881.07357 312.0
[M]+ 860.09835 331.3
[M]- 860.09945 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.