CID 135853620

Benzoic acid, 2-((2-amino-5-hydroxy-6-((4'-((2-hydroxy-6-sulfo-1-naphthalenyl)azo)-3,3'-dimethoxy(1,1'-biphenyl)-4-yl)azo)-7-sulfo-1-naphthalenyl)azo)-5-nitro-, trisodium salt

Structural Information

Molecular Formula
C41H30N8O14S2
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C(=C3O)C=CC(=C4N=NC5=C(C=C(C=C5)[N+](=O)[O-])C(=O)O)N)S(=O)(=O)O)OC)N=NC6=C(C=CC7=C6C=CC(=C7)S(=O)(=O)O)O
InChI
InChI=1S/C41H30N8O14S2/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61)
InChIKey
LNHWUZDJHVJDIA-UHFFFAOYSA-N
Compound name
2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

922.13226 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 923.13954 283.3
[M+Na]+ 945.12148 295.9
[M-H]- 921.12498 290.8
[M+NH4]+ 940.16608 291.9
[M+K]+ 961.09542 285.5
[M+H-H2O]+ 905.12952 269.5
[M+HCOO]- 967.13046 292.3
[M+CH3COO]- 981.14611 294.5
[M+Na-2H]- 943.10693 322.9
[M]+ 922.13171 340.5
[M]- 922.13281 340.5
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.