CID 169502089

Ns00124791

Structural Information

Molecular Formula
C34H26N6O14S3
SMILES
COC1=CC=CC=C1N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=C(C=C4)C(=O)C(=NNC6=C(C=CC(=C6)S(=O)(=O)O)O)C(=C5)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O14S3/c1-54-27-5-3-2-4-24(27)37-39-30-28(56(48,49)50)14-17-12-19(6-9-22(17)32(30)42)35-34(44)36-20-7-10-23-18(13-20)15-29(57(51,52)53)31(33(23)43)40-38-25-16-21(55(45,46)47)8-11-26(25)41/h2-16,38,41-42H,1H3,(H2,35,36,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
KXQLYFYSHNMQSE-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[6-[(2-hydroxy-5-sulfophenyl)hydrazinylidene]-5-oxo-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.0669 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.074176 275.5
[M+Na]+ 861.056118 287.3
[M-H]- 837.059624 279.3
[M+NH4]+ 856.100723 281.8
[M+K]+ 877.030058 276.5
[M+H-H2O]+ 821.064160 261.0
[M+HCOO]- 883.065101 282.4
[M+CH3COO]- 897.080751 285.0
[M+Na-2H]- 859.041566 301.6
[M]+ 838.06635142 314.9
[M]- 838.06744858 314.9
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.