CID 483095

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

Structural Information

Molecular Formula
C40H32N10O10S2
SMILES
CC1=CC2=C(C=C1C)N=C(N2)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C(=O)NC5=CC6=CC(=C(C(=C6C=C5)O)N=NC7=NC8=C(N7)C=C(C(=C8)C)C)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C40H32N10O10S2/c1-17-9-27-28(10-18(17)2)44-39(43-27)49-47-33-31(61(55,56)57)15-21-13-23(5-7-25(21)35(33)51)41-37(53)38(54)42-24-6-8-26-22(14-24)16-32(62(58,59)60)34(36(26)52)48-50-40-45-29-11-19(3)20(4)12-30(29)46-40/h5-16,51-52H,1-4H3,(H,41,53)(H,42,54)(H,43,44)(H,45,46)(H,55,56,57)(H,58,59,60)
InChIKey
LOMFJDVYIUEHEM-UHFFFAOYSA-N
Compound name
3-[(5,6-dimethyl-1H-benzimidazol-2-yl)diazenyl]-7-[[2-[[6-[(5,6-dimethyl-1H-benzimidazol-2-yl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-2-oxoacetyl]amino]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

876.17444 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.18172 278.8
[M+Na]+ 899.16366 292.8
[M-H]- 875.16716 280.2
[M+NH4]+ 894.20826 285.3
[M+K]+ 915.13760 283.4
[M+H-H2O]+ 859.17170 262.6
[M+HCOO]- 921.17264 285.6
[M+CH3COO]- 935.18829 287.9
[M+Na-2H]- 897.14911 291.3
[M]+ 876.17389 324.4
[M]- 876.17499 324.4
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.