CID 416519

Nsc79589

Structural Information

Molecular Formula
C28H25N9O7S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC(=C(C=C2)N=NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)C)N)N=NC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C28H25N9O7S/c1-13-9-17(7-8-20(13)35-34-18-11-19(28(40)41)26(38)22(12-18)45(42,43)44)33-37-25-23(29)14(2)10-21(24(25)30)36-32-16-5-3-15(4-6-16)27(31)39/h3-12,38H,29-30H2,1-2H3,(H2,31,39)(H,40,41)(H,42,43,44)
InChIKey
POMOQOVZVRKHAM-UHFFFAOYSA-N
Compound name
5-[[4-[[2,6-diamino-3-[(4-carbamoylphenyl)diazenyl]-5-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.1598 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.16708 255.4
[M+Na]+ 654.14902 264.0
[M-H]- 630.15252 257.2
[M+NH4]+ 649.19362 260.8
[M+K]+ 670.12296 258.0
[M+H-H2O]+ 614.15706 238.3
[M+HCOO]- 676.15800 261.7
[M+CH3COO]- 690.17365 295.3
[M+Na-2H]- 652.13447 290.5
[M]+ 631.15925 297.0
[M]- 631.16035 297.0
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.