CID 135506440

C.i. direct green 1

Structural Information

Molecular Formula
C34H25N7O8S2
SMILES
C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)O)N)O
InChI
InChI=1S/C34H25N7O8S2/c35-31-30-22(19-29(51(47,48)49)33(34(30)43)41-38-23-4-2-1-3-5-23)18-28(50(44,45)46)32(31)40-39-25-12-8-21(9-13-25)20-6-10-24(11-7-20)36-37-26-14-16-27(42)17-15-26/h1-19,42-43H,35H2,(H,44,45,46)(H,47,48,49)
InChIKey
SVDFQQGETUITSO-UHFFFAOYSA-N
Compound name
4-amino-5-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1308
Patents

723.1206 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.12788 254.7
[M+Na]+ 746.10982 260.7
[M+NH4]+ 741.15442 259.1
[M+K]+ 762.08376 257.0
[M-H]- 722.11332 253.4
[M+Na-2H]- 744.09527 277.2
[M]+ 723.12005 257.5
[M]- 723.12115 257.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe