CID 136171029

2,7-naphthalenedisulfonic acid, 3-((4-(2-(4-((8-(acetylamino)-1-hydroxy-3,6-disulfo-2-naphthalenyl)azo)-2-sulfophenyl)ethenyl)-3-sulfophenyl)azo)-5-amino-4-hydroxy-6-((4-sulfophenyl)azo)-, heptasodium salt

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 305.8
[M+Na]+ 1278.9466 320.0
[M-H]- 1254.9501 314.9
[M+NH4]+ 1273.9912 313.7
[M+K]+ 1294.9206 307.2
[M+H-H2O]+ 1238.9547 298.5
[M+HCOO]- 1300.9556 313.5
[M+CH3COO]- 1314.9713 314.6
[M+Na-2H]- 1276.9321 330.4
[M]+ 1255.9569 343.5
[M]- 1255.9579 343.5
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.