CID 136171029

Einecs 285-690-3

Structural Information

Molecular Formula
C42H32N8O24S7
SMILES
CC(=O)NC1=C2C(=CC(=C1)S(=O)(=O)O)C=C(C(=C2O)N=NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)N=NC5=C(C6=C(C(=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)N=NC7=CC=C(C=C7)S(=O)(=O)O)N)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H32N8O24S7/c1-19(51)44-29-18-28(76(57,58)59)12-22-13-33(80(69,70)71)39(41(52)35(22)29)49-46-25-6-4-20(30(16-25)77(60,61)62)2-3-21-5-7-26(17-31(21)78(63,64)65)47-50-40-34(81(72,73)74)15-23-14-32(79(66,67)68)38(37(43)36(23)42(40)53)48-45-24-8-10-27(11-9-24)75(54,55)56/h2-18,52-53H,43H2,1H3,(H,44,51)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b3-2+,48-45?,49-46?,50-47?
InChIKey
JVFFKSAIIHMSIJ-FYHMXZCKSA-N
Compound name
3-[[4-[(E)-2-[4-[(8-acetamido-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-amino-4-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1255.9574 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1256.9647 280.8
[M+Na]+ 1278.9466 288.7
[M+NH4]+ 1273.9912 286.7
[M+K]+ 1294.9206 287.1
[M-H]- 1254.9501 283.3
[M+Na-2H]- 1276.9321 308.0
[M]+ 1255.9569 285.7
[M]- 1255.9579 285.7
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.