CID 135484869

Nsc647977

Structural Information

Molecular Formula
C46H32N8O20S6
SMILES
C1=CC2=C(C=C(C(=C2N=C1)O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=CC(=C(C=C5)/C=C/C6=C(C=C(C=C6)N=NC7=CC(=C8C(=C7O)N=CC=C8)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H32N8O20S6/c55-45-35(23-41(79(69,70)71)33-3-1-17-47-43(33)45)53-51-31-15-11-27(39(21-31)77(63,64)65)7-5-25-9-13-29(19-37(25)75(57,58)59)49-50-30-14-10-26(38(20-30)76(60,61)62)6-8-28-12-16-32(22-40(28)78(66,67)68)52-54-36-24-42(80(72,73)74)34-4-2-18-48-44(34)46(36)56/h1-24,55-56H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b7-5+,8-6+,50-49?,53-51?,54-52?
InChIKey
XAKPHLVUCGHYDI-QHAYJGQUSA-N
Compound name
8-hydroxy-7-[[4-[(E)-2-[4-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfoquinolin-7-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]quinoline-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1208.0057 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1209.0130 301.8
[M+Na]+ 1230.9949 317.8
[M-H]- 1206.9984 308.5
[M+NH4]+ 1226.0395 309.6
[M+K]+ 1246.9689 300.8
[M+H-H2O]+ 1191.0030 291.4
[M+HCOO]- 1253.0039 309.5
[M+CH3COO]- 1267.0196 310.9
[M+Na-2H]- 1228.9804 321.0
[M]+ 1208.0052 344.0
[M]- 1208.0062 344.0
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.