CID 483061

3-[(5,6-dimethylbenzimidazol-2-yl)diazenyl]-7-{[4-(n-{6-[(5,6-dimethylbenzimidazol-2-yl)diazenyl]-5-hydroxy-7-sulfo(2-naphthyl)}carbamoyl)phenyl]carbonylamino}-4-hydroxynaphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C46H36N10O10S2
SMILES
CC1=CC2=C(C=C1C)N=C(N2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=C(C=C5)C(=O)NC6=CC7=CC(=C(C(=C7C=C6)O)N=NC8=NC9=C(N8)C=C(C(=C9)C)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C46H36N10O10S2/c1-21-13-33-34(14-22(21)2)50-45(49-33)55-53-39-37(67(61,62)63)19-27-17-29(9-11-31(27)41(39)57)47-43(59)25-5-7-26(8-6-25)44(60)48-30-10-12-32-28(18-30)20-38(68(64,65)66)40(42(32)58)54-56-46-51-35-15-23(3)24(4)16-36(35)52-46/h5-20,57-58H,1-4H3,(H,47,59)(H,48,60)(H,49,50)(H,51,52)(H,61,62,63)(H,64,65,66)
InChIKey
ZOJQPSFXTOGRPQ-UHFFFAOYSA-N
Compound name
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)diazenyl]-7-[[4-[[6-[(5,6-dimethyl-1H-benzimidazol-2-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]carbamoyl]benzoyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

952.20575 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.21303 287.2
[M+Na]+ 975.19497 302.7
[M-H]- 951.19847 290.1
[M+NH4]+ 970.23957 294.6
[M+K]+ 991.16891 292.1
[M+H-H2O]+ 935.20301 270.7
[M+HCOO]- 997.20395 294.6
[M+CH3COO]- 1011.2196 296.7
[M+Na-2H]- 973.18042 301.2
[M]+ 952.20520 336.5
[M]- 952.20630 336.5
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.