CID 56842920

Dtxsid80885716

Structural Information

Molecular Formula
C47H36N6O8S2
SMILES
CC(C)(C1=CC=C(C=C1)OC2=CC=C(C=C2)NS(=O)(=O)C3=CC=CC4=C3C=CC(=C4O)[N+]#N)C5=CC=C(C=C5)OC6=CC=C(C=C6)NS(=O)(=O)C7=CC=CC8=C7C=CC(=C8O)[N+]#N
InChI
InChI=1S/C47H34N6O8S2/c1-47(2,29-9-17-33(18-10-29)60-35-21-13-31(14-22-35)52-62(56,57)43-7-3-5-39-37(43)25-27-41(50-48)45(39)54)30-11-19-34(20-12-30)61-36-23-15-32(16-24-36)53-63(58,59)44-8-4-6-40-38(44)26-28-42(51-49)46(40)55/h3-28,52-53H,1-2H3/p+2
InChIKey
MIRUGUODWLIXDU-UHFFFAOYSA-P
Compound name
5-[[4-[4-[2-[4-[4-[(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonylamino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfamoyl]-1-hydroxynaphthalene-2-diazonium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

876.2036 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.21088 303.4
[M+Na]+ 899.19282 314.2
[M-H]- 875.19632 298.6
[M+NH4]+ 894.23742 307.3
[M+K]+ 915.16676 303.3
[M+H-H2O]+ 859.20086 291.3
[M+HCOO]- 921.20180 307.5
[M+CH3COO]- 935.21745 283.9
[M+Na-2H]- 897.17827 319.3
[M]+ 876.20305 344.8
[M]- 876.20415 344.8
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.