CID 5830257

Nsc634753

Structural Information

Molecular Formula
C34H26N6O18S6
SMILES
C1=CC(=C(C=C1N=NC2=C3C=CC(=CC3=CC(=C2N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)/C=C/C4=C(C=C(C=C4)N=NC5=C6C=CC(=CC6=CC(=C5N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O18S6/c35-31-29(63(53,54)55)13-19-11-23(59(41,42)43)7-9-25(19)33(31)39-37-21-5-3-17(27(15-21)61(47,48)49)1-2-18-4-6-22(16-28(18)62(50,51)52)38-40-34-26-10-8-24(60(44,45)46)12-20(26)14-30(32(34)36)64(56,57)58/h1-16H,35-36H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/b2-1+,39-37?,40-38?
InChIKey
PHMSNDMUYKFREY-WNFFOGKESA-N
Compound name
3-amino-4-[[4-[(E)-2-[4-[(2-amino-3,6-disulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.96277 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.97005 277.8
[M+Na]+ 1020.9520 293.1
[M-H]- 996.95549 284.7
[M+NH4]+ 1015.9966 285.9
[M+K]+ 1036.9259 279.7
[M+H-H2O]+ 980.96003 269.1
[M+HCOO]- 1042.9610 286.4
[M+CH3COO]- 1056.9766 288.4
[M+Na-2H]- 1018.9374 300.3
[M]+ 997.96222 318.9
[M]- 997.96332 318.9
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

No patent data available for this compound.