CID 416562

Nsc79725

Structural Information

Molecular Formula
C34H25N5O11S3
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)O)N=NC5=CC6=C(C=C(C=C6C=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H25N5O11S3/c1-19-14-23(12-13-29(19)38-37-24-11-8-21-15-25(51(42,43)44)17-31(28(21)16-24)52(45,46)47)35-34(41)20-6-9-22(10-7-20)36-39-30-18-32(53(48,49)50)26-4-2-3-5-27(26)33(30)40/h2-18,40H,1H3,(H,35,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)
InChIKey
RXKPZLKFMWDJHX-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]benzoyl]amino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.0713 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.07858 265.1
[M+Na]+ 798.06052 279.2
[M-H]- 774.06402 269.8
[M+NH4]+ 793.10512 272.4
[M+K]+ 814.03446 265.7
[M+H-H2O]+ 758.06856 250.2
[M+HCOO]- 820.06950 273.3
[M+CH3COO]- 834.08515 276.1
[M+Na-2H]- 796.04597 289.0
[M]+ 775.07075 309.1
[M]- 775.07185 309.1
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.