CID 482997

4-hydroxy-7-({[5-hydroxy-6-(3-quinolyldiazenyl)-7-sulfo(2-naphthyl)]amino}carbonylamino)-3-(3-quinolyldiazenyl)naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C39H26N8O9S2
SMILES
C1=CC=C2C(=C1)C=C(C=N2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=CC8=CC=CC=C8N=C7)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C39H26N8O9S2/c48-37-29-11-9-25(15-23(29)17-33(57(51,52)53)35(37)46-44-27-13-21-5-1-3-7-31(21)40-19-27)42-39(50)43-26-10-12-30-24(16-26)18-34(58(54,55)56)36(38(30)49)47-45-28-14-22-6-2-4-8-32(22)41-20-28/h1-20,48-49H,(H2,42,43,50)(H,51,52,53)(H,54,55,56)
InChIKey
LBNDUHARJRQHJT-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-(quinolin-3-yldiazenyl)-7-sulfonaphthalen-2-yl]carbamoylamino]-3-(quinolin-3-yldiazenyl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

814.1264 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 815.13368 268.5
[M+Na]+ 837.11562 281.6
[M-H]- 813.11912 269.8
[M+NH4]+ 832.16022 274.8
[M+K]+ 853.08956 269.0
[M+H-H2O]+ 797.12366 252.1
[M+HCOO]- 859.12460 275.6
[M+CH3COO]- 873.14025 278.3
[M+Na-2H]- 835.10107 289.3
[M]+ 814.12585 314.9
[M]- 814.12695 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

patents stripe