CID 6538334

C.i. direct yellow 106

Structural Information

Molecular Formula
C48H32N8O18S6
SMILES
C1=CC=C2C3=NN(N=C3C=C(C2=C1)S(=O)(=O)O)C4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)N=NC6=CC(=C(C=C6)/C=C/C7=C(C=C(C=C7)N8N=C9C(=N8)C=C(C1=CC=CC=C91)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C48H32N8O18S6/c57-75(58,59)41-21-31(17-13-27(41)9-11-29-15-19-33(23-43(29)77(63,64)65)55-51-39-25-45(79(69,70)71)35-5-1-3-7-37(35)47(39)53-55)49-50-32-18-14-28(42(22-32)76(60,61)62)10-12-30-16-20-34(24-44(30)78(66,67)68)56-52-40-26-46(80(72,73)74)36-6-2-4-8-38(36)48(40)54-56/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b11-9+,12-10+,50-49?
InChIKey
OSMPKBVVRXZYIO-JIBXATHMSA-N
Compound name
2-[3-sulfo-4-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-(5-sulfobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]benzo[e]benzotriazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1200.0159 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.0232 271.6
[M+Na]+ 1223.0051 290.7
[M-H]- 1199.0086 275.8
[M+NH4]+ 1218.0497 279.6
[M+K]+ 1238.9791 272.9
[M+H-H2O]+ 1183.0132 262.0
[M+HCOO]- 1245.0141 280.2
[M+CH3COO]- 1259.0298 282.2
[M+Na-2H]- 1220.9906 275.6
[M]+ 1200.0154 314.1
[M]- 1200.0164 314.1
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.