CID 170116

47893-59-4

Structural Information

Molecular Formula
C35H24N6O13S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)C(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H24N6O13S2/c42-31-25-11-9-23(13-19(25)15-27(55(49,50)51)29(31)40-38-21-5-1-17(2-6-21)33(44)45)36-35(48)37-24-10-12-26-20(14-24)16-28(56(52,53)54)30(32(26)43)41-39-22-7-3-18(4-8-22)34(46)47/h1-16,42-43H,(H,44,45)(H,46,47)(H2,36,37,48)(H,49,50,51)(H,52,53,54)
InChIKey
WMIJIYVKKKOTGP-UHFFFAOYSA-N
Compound name
4-[[6-[[6-[(4-carboxyphenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1
Patents

800.0843 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.09158 271.5
[M+Na]+ 823.07352 282.2
[M-H]- 799.07702 276.2
[M+NH4]+ 818.11812 277.9
[M+K]+ 839.04746 271.9
[M+H-H2O]+ 783.08156 254.8
[M+HCOO]- 845.08250 278.6
[M+CH3COO]- 859.09815 281.3
[M+Na-2H]- 821.05897 299.5
[M]+ 800.08375 314.5
[M]- 800.08485 314.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe