CID 136146453

68877-39-4

Structural Information

Molecular Formula
C32H22N6O11S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C(C(=C(C(=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)O)N=NC5=CC=C(C6=CC=CC=C65)S(=O)(=O)O)O
InChI
InChI=1S/C32H22N6O11S3/c39-31-26(36-33-18-9-11-19(12-10-18)50(41,42)43)17-27(37-34-24-13-15-28(51(44,45)46)22-7-3-1-5-20(22)24)32(40)30(31)38-35-25-14-16-29(52(47,48)49)23-8-4-2-6-21(23)25/h1-17,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
RPFBFMKLMNYYBE-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

762.05084 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 763.05812 251.6
[M+Na]+ 785.04006 258.5
[M+NH4]+ 780.08466 256.2
[M+K]+ 801.01400 255.7
[M-H]- 761.04356 250.8
[M+Na-2H]- 783.02551 276.0
[M]+ 762.05029 254.6
[M]- 762.05139 254.6
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.