CID 135422069

Diamine green b

Structural Information

Molecular Formula
C34H24N8O10S2
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)N=NC5=CC=C(C=C5)[N+](=O)[O-])N)O)N=NC6=CC=C(C=C6)O
InChI
InChI=1S/C34H24N8O10S2/c35-31-30-21(17-28(53(47,48)49)32(31)40-38-24-9-13-26(14-10-24)42(45)46)18-29(54(50,51)52)33(34(30)44)41-39-23-7-3-20(4-8-23)19-1-5-22(6-2-19)36-37-25-11-15-27(43)16-12-25/h1-18,43-44H,35H2,(H,47,48,49)(H,50,51,52)
InChIKey
STOOUUMSJPLRNI-UHFFFAOYSA-N
Compound name
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

5728
Patents

768.10565 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.11293 261.1
[M+Na]+ 791.09487 273.5
[M-H]- 767.09837 266.5
[M+NH4]+ 786.13947 269.3
[M+K]+ 807.06881 264.7
[M+H-H2O]+ 751.10291 246.4
[M+HCOO]- 813.10385 270.1
[M+CH3COO]- 827.11950 295.3
[M+Na-2H]- 789.08032 299.4
[M]+ 768.10510 317.2
[M]- 768.10620 317.2
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

patents stripe