CID 165362617

118716-59-9

Structural Information

Molecular Formula
C33H25N5O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=CC=CC=C4)S(=O)(=O)O)O)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O
InChI
InChI=1S/C33H25N5O11S3/c1-18-12-27(37-35-22-15-25-24(30(16-22)51(44,45)46)8-5-9-29(25)50(41,42)43)28(39)17-26(18)36-38-32-31(52(47,48)49)14-19-13-21(10-11-23(19)33(32)40)34-20-6-3-2-4-7-20/h2-17,34,39-40H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
YCWIJDPYCCRNHT-UHFFFAOYSA-N
Compound name
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

763.0713 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.07858 251.6
[M+Na]+ 786.06052 258.4
[M+NH4]+ 781.10512 255.9
[M+K]+ 802.03446 256.2
[M-H]- 762.06402 250.6
[M+Na-2H]- 784.04597 275.8
[M]+ 763.07075 254.3
[M]- 763.07185 254.3
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.