CID 5781743

Nsc634752

Structural Information

Molecular Formula
C34H26N6O12S4
SMILES
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)O)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O12S4/c35-33-25-7-3-1-5-23(25)31(55(47,48)49)17-27(33)39-37-21-13-11-19(29(15-21)53(41,42)43)9-10-20-12-14-22(16-30(20)54(44,45)46)38-40-28-18-32(56(50,51)52)24-6-2-4-8-26(24)34(28)36/h1-18H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b10-9+,39-37?,40-38?
InChIKey
NPTGKTNWDPXTEG-MQJWSLAISA-N
Compound name
4-amino-3-[[4-[(E)-2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

838.04913 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.05641 273.8
[M+Na]+ 861.03835 288.8
[M-H]- 837.04185 278.8
[M+NH4]+ 856.08295 281.5
[M+K]+ 877.01229 275.9
[M+H-H2O]+ 821.04639 260.7
[M+HCOO]- 883.04733 282.1
[M+CH3COO]- 897.06298 284.6
[M+Na-2H]- 859.02380 297.6
[M]+ 838.04858 318.5
[M]- 838.04968 318.5
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.