CID 197070

2-naphthalenesulfonic acid, 6-((2-amino-4-((2-hydroxyethyl)amino)phenyl)azo)-3-((4-((4-((7-((2-amino-4-((2-hydroxyethyl)amino)phenyl)azo)-1-hydroxy-3-sulfo-2-naphthalenyl)azo)phenyl)amino)-3-sulfophenyl)azo)-4-hydroxy-, trisodium salt

Structural Information

Molecular Formula
C48H43N13O13S3
SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)N=NC3=C(C=C4C=CC(=CC4=C3O)N=NC5=C(C=C(C=C5)NCCO)N)S(=O)(=O)O)S(=O)(=O)O)N=NC6=C(C=C7C=CC(=CC7=C6O)N=NC8=C(C=C(C=C8)NCCO)N)S(=O)(=O)O
InChI
InChI=1S/C48H43N13O13S3/c49-37-23-30(51-15-17-62)9-12-39(37)58-55-32-3-1-26-19-43(76(69,70)71)45(47(64)35(26)21-32)60-54-29-7-5-28(6-8-29)53-41-14-11-34(25-42(41)75(66,67)68)57-61-46-44(77(72,73)74)20-27-2-4-33(22-36(27)48(46)65)56-59-40-13-10-31(24-38(40)50)52-16-18-63/h1-14,19-25,51-53,62-65H,15-18,49-50H2,(H,66,67,68)(H,69,70,71)(H,72,73,74)
InChIKey
NMSJKGZLLHSOJI-UHFFFAOYSA-N
Compound name
6-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-3-[[4-[4-[[7-[[2-amino-4-(2-hydroxyethylamino)phenyl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-sulfoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1105.2266 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.2339 333.1
[M+Na]+ 1128.2158 345.3
[M-H]- 1104.2193 338.6
[M+NH4]+ 1123.2604 340.2
[M+K]+ 1144.1898 338.3
[M+H-H2O]+ 1088.2239 317.4
[M+HCOO]- 1150.2248 339.0
[M+CH3COO]- 1164.2405 339.7
[M+Na-2H]- 1126.2013 367.7
[M]+ 1105.2261 379.9
[M]- 1105.2271 379.9
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.