CID 16131258

Dtxsid401341308

Structural Information

Molecular Formula
C34H23N11O14S2
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O)N=NC3=CC(=C(C(=C3N)N=NC4=CC=C(C=C4)[N+](=O)[O-])O)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C34H23N11O14S2/c35-31-26(39-37-18-3-1-17(2-4-18)36-25-12-10-22(45(52)53)14-30(25)61(57,58)59)15-27(34(47)33(31)42-38-19-5-7-20(8-6-19)43(48)49)40-41-32-23-11-9-21(44(50)51)13-24(23)29(16-28(32)46)60(54,55)56/h1-16,36,46-47H,35H2,(H,54,55,56)(H,57,58,59)
InChIKey
HVWXYFPMAHXKQS-UHFFFAOYSA-N
Compound name
4-[[4-amino-2-hydroxy-3-[(4-nitrophenyl)diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]phenyl]diazenyl]-3-hydroxy-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.08673 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.09401 250.2
[M+Na]+ 896.07595 259.7
[M-H]- 872.07945 259.1
[M+NH4]+ 891.12055 259.9
[M+K]+ 912.04989 255.7
[M+H-H2O]+ 856.08399 240.6
[M+HCOO]- 918.08493 260.8
[M+CH3COO]- 932.10058 292.4
[M+Na-2H]- 894.06140 306.0
[M]+ 873.08618 320.6
[M]- 873.08728 320.6
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.