CID 136086400

73157-55-8

Structural Information

Molecular Formula
C24H19Cl2N5O13S4
SMILES
C1=CC(=C(C(=C1)Cl)Cl)N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H19Cl2N5O13S4/c25-15-2-1-3-16(20(15)26)29-30-22-17(46(35,36)37)10-12-11-18(47(38,39)40)23(24(32)19(12)21(22)27)31-28-13-4-6-14(7-5-13)45(33,34)9-8-44-48(41,42)43/h1-7,10-11,32H,8-9,27H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)
InChIKey
CATGLKDHRDVFTM-UHFFFAOYSA-N
Compound name
4-amino-3-[(2,3-dichlorophenyl)diazenyl]-5-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.92395 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.93123 221.7
[M+Na]+ 805.91317 235.4
[M-H]- 781.91667 225.4
[M+NH4]+ 800.95777 228.6
[M+K]+ 821.88711 222.9
[M+H-H2O]+ 765.92121 211.5
[M+HCOO]- 827.92215 230.5
[M+CH3COO]- 841.93780 282.6
[M+Na-2H]- 803.89862 247.8
[M]+ 782.92340 257.2
[M]- 782.92450 257.2
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.