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 267.0
[M+Na]+ 785.04006 280.7
[M-H]- 761.04356 270.8
[M+NH4]+ 780.08466 274.0
[M+K]+ 801.01400 268.4
[M+H-H2O]+ 745.04810 252.4
[M+HCOO]- 807.04904 274.9
[M+CH3COO]- 821.06469 277.6
[M+Na-2H]- 783.02551 291.0
[M]+ 762.05029 309.9
[M]- 762.05139 309.9
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.