CID 366390

Nsc634757

Structural Information

Molecular Formula
C34H26N4O14S4
SMILES
C1=CC(=C(C=C1N=NC2=C(C=CC3=C2C=CC(=C3)S(=O)(=O)O)O)S(=O)(=O)O)CCC4=C(C=C(C=C4)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N4O14S4/c39-29-13-5-21-15-25(53(41,42)43)9-11-27(21)33(29)37-35-23-7-3-19(31(17-23)55(47,48)49)1-2-20-4-8-24(18-32(20)56(50,51)52)36-38-34-28-12-10-26(54(44,45)46)16-22(28)6-14-30(34)40/h3-18,39-40H,1-2H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
BMAIXMABANPDPD-UHFFFAOYSA-N
Compound name
6-hydroxy-5-[[4-[2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.03284 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.04012 267.8
[M+Na]+ 865.02206 283.1
[M-H]- 841.02556 272.9
[M+NH4]+ 860.06666 275.3
[M+K]+ 880.99600 268.2
[M+H-H2O]+ 825.03010 255.2
[M+HCOO]- 887.03104 276.2
[M+CH3COO]- 901.04669 278.9
[M+Na-2H]- 863.00751 288.9
[M]+ 842.03229 308.7
[M]- 842.03339 308.7
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.