CID 171997

67923-64-2

Structural Information

Molecular Formula
C39H30N6O12S3
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C39H30N6O12S3/c1-20-3-12-32(21(2)13-20)43-45-36-34(60(55,56)57)19-25-16-27(8-11-31(25)38(36)47)41-39(48)40-26-7-10-30-24(15-26)18-33(59(52,53)54)35(37(30)46)44-42-28-6-4-23-17-29(58(49,50)51)9-5-22(23)14-28/h3-19,46-47H,1-2H3,(H2,40,41,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
QGRHENJVFUVATO-UHFFFAOYSA-N
Compound name
7-[[6-[(2,4-dimethylphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

870.1084 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.11568 267.0
[M+Na]+ 893.09762 274.5
[M+NH4]+ 888.14222 272.4
[M+K]+ 909.07156 272.3
[M-H]- 869.10112 267.5
[M+Na-2H]- 891.08307 292.9
[M]+ 870.10785 270.9
[M]- 870.10895 270.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.