CID 433256

Direct yellow 29

Structural Information

Molecular Formula
C42H26N6O6S6
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)N=NC6=CC=C(C=C6)C7=NC8=C(S7)C=C(C=C8)C9=NC1=C(S9)C(=C(C=C1)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H26N6O6S6/c1-21-3-15-31-35(37(21)59(49,50)51)57-41(45-31)25-9-17-29-33(19-25)55-39(43-29)23-5-11-27(12-6-23)47-48-28-13-7-24(8-14-28)40-44-30-18-10-26(20-34(30)56-40)42-46-32-16-4-22(2)38(36(32)58-42)60(52,53)54/h3-20H,1-2H3,(H,49,50,51)(H,52,53,54)
InChIKey
YBAQKFWZIMWRCK-UHFFFAOYSA-N
Compound name
6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

104
Patents

902.0238 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.03108 285.1
[M+Na]+ 925.01302 294.3
[M+NH4]+ 920.05762 289.5
[M+K]+ 940.98696 291.2
[M-H]- 901.01652 286.3
[M+Na-2H]- 922.99847 297.2
[M]+ 902.02325 288.5
[M]- 902.02435 288.5
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