CID 136714746

C.i. direct blue 49

Structural Information

Molecular Formula
C32H22N4O16S4
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O)N=NC5=C(C6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)O)O
InChI
InChI=1S/C32H22N4O16S4/c37-23-13-21(53(41,42)43)9-17-11-25(55(47,48)49)29(31(39)27(17)23)35-33-19-5-1-15(2-6-19)16-3-7-20(8-4-16)34-36-30-26(56(50,51)52)12-18-10-22(54(44,45)46)14-24(38)28(18)32(30)40/h1-14,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)
InChIKey
YXECGXCUSASWPV-UHFFFAOYSA-N
Compound name
3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.9914 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.998676 268.2
[M+Na]+ 868.980618 283.2
[M-H]- 844.984124 273.4
[M+NH4]+ 864.025223 275.6
[M+K]+ 884.954558 268.9
[M+H-H2O]+ 828.988660 256.4
[M+HCOO]- 890.989601 276.5
[M+CH3COO]- 905.005251 279.1
[M+Na-2H]- 866.966066 289.7
[M]+ 845.99085142 307.4
[M]- 845.99194858 307.4
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.