CID 136694738

Dtxsid401361736

Structural Information

Molecular Formula
C36H25N7O10S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C(C=C6C=C(C=CC6=C5O)N)S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC(=CC=C7)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O10S3/c37-21-8-10-25-20(16-21)17-34(56(51,52)53)35(36(25)44)43-42-32-14-15-33(29-19-24(55(48,49)50)9-11-28(29)32)41-40-31-13-12-30(26-6-1-2-7-27(26)31)39-38-22-4-3-5-23(18-22)54(45,46)47/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
VZHWCLWDESGDHJ-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-[[6-sulfo-4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.0825 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.08978 278.5
[M+Na]+ 834.07172 292.6
[M-H]- 810.07522 282.6
[M+NH4]+ 829.11632 285.9
[M+K]+ 850.04566 281.2
[M+H-H2O]+ 794.07976 264.0
[M+HCOO]- 856.08070 286.5
[M+CH3COO]- 870.09635 288.9
[M+Na-2H]- 832.05717 303.7
[M]+ 811.08195 325.4
[M]- 811.08305 325.4
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.