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 285.0
[M+Na]+ 893.09762 299.3
[M-H]- 869.10112 290.2
[M+NH4]+ 888.14222 292.6
[M+K]+ 909.07156 286.6
[M+H-H2O]+ 853.10566 270.7
[M+HCOO]- 915.10660 293.0
[M+CH3COO]- 929.12225 295.3
[M+Na-2H]- 891.08307 310.8
[M]+ 870.10785 331.4
[M]- 870.10895 331.4
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.