CID 14028846

33540-94-2

Structural Information

Molecular Formula
C36H25N7O13S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N/N=C\6/C(=CC7=C(C6=O)C=CC(=C7)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O13S4/c37-20-4-7-25-19(14-20)15-34(60(54,55)56)35(36(25)44)43-42-31-11-13-33(29-18-24(59(51,52)53)6-9-27(29)31)41-40-30-10-12-32(28-17-23(58(48,49)50)5-8-26(28)30)39-38-21-2-1-3-22(16-21)57(45,46)47/h1-18,42H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b39-38?,41-40?,43-35-
InChIKey
CFVUUZITEJELAO-BEIFBUEJSA-N
Compound name
(3E)-7-amino-4-oxo-3-[[6-sulfo-4-[[6-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]hydrazinylidene]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

891.0393 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.04658 283.8
[M+Na]+ 914.02852 298.0
[M-H]- 890.03202 288.8
[M+NH4]+ 909.07312 291.3
[M+K]+ 930.00246 286.1
[M+H-H2O]+ 874.03656 271.0
[M+HCOO]- 936.03750 291.7
[M+CH3COO]- 950.05315 293.9
[M+Na-2H]- 912.01397 308.2
[M]+ 891.03875 329.0
[M]- 891.03985 329.0
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.