CID 197070

C.i. direct black 32

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 303.2
[M+Na]+ 1128.2158 311.5
[M+NH4]+ 1123.2604 310.9
[M+K]+ 1144.1898 305.8
[M-H]- 1104.2193 306.8
[M+Na-2H]- 1126.2013 330.3
[M]+ 1105.2261 310.1
[M]- 1105.2271 310.1
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.