CID 166758

Direct violet 47

Structural Information

Molecular Formula
C33H24N6O17S4
SMILES
C1=CC2=C(C=CC(=C2N=NC3=C(C=C(C(=C3)S(=O)(=O)O)NC(=O)NC4=CC(=C(C=C4S(=O)(=O)O)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)O)O)O)O)C=C1S(=O)(=O)O
InChI
InChI=1S/C33H24N6O17S4/c40-25-7-1-15-9-17(57(45,46)47)3-5-19(15)31(25)38-36-21-13-29(59(51,52)53)23(11-27(21)42)34-33(44)35-24-12-28(43)22(14-30(24)60(54,55)56)37-39-32-20-6-4-18(58(48,49)50)10-16(20)2-8-26(32)41/h1-14,40-43H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
AGDFXGXXWSPMQQ-UHFFFAOYSA-N
Compound name
6-hydroxy-5-[[2-hydroxy-4-[[5-hydroxy-4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]carbamoylamino]-5-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

904.00806 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 905.01534 281.9
[M+Na]+ 926.99728 295.3
[M-H]- 903.00078 287.6
[M+NH4]+ 922.04188 289.1
[M+K]+ 942.97122 283.2
[M+H-H2O]+ 887.00532 269.4
[M+HCOO]- 949.00626 289.5
[M+CH3COO]- 963.02191 291.7
[M+Na-2H]- 924.98273 306.6
[M]+ 904.00751 322.6
[M]- 904.00861 322.6
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.