CID 486166

[5-[(imidazolo[4,5-b]pyridin-2-ylamino)sulfonyl]-4-({2-[(imidazolo[4,5-b]pyridin-2-ylamino)sulfonyl]-5-methyl-4-(n-phenylcarbamoyl)phenyl}disulfanyl)-2-methylphenyl]-n-benzamide

Structural Information

Molecular Formula
C40H32N10O6S4
SMILES
CC1=CC(=C(C=C1C(=O)NC2=CC=CC=C2)S(=O)(=O)NC3=NC4=C(N3)C=CC=N4)SSC5=C(C=C(C(=C5)C)C(=O)NC6=CC=CC=C6)S(=O)(=O)NC7=NC8=C(N7)C=CC=N8
InChI
InChI=1S/C40H32N10O6S4/c1-23-19-31(33(21-27(23)37(51)43-25-11-5-3-6-12-25)59(53,54)49-39-45-29-15-9-17-41-35(29)47-39)57-58-32-20-24(2)28(38(52)44-26-13-7-4-8-14-26)22-34(32)60(55,56)50-40-46-30-16-10-18-42-36(30)48-40/h3-22H,1-2H3,(H,43,51)(H,44,52)(H2,41,45,47,49)(H2,42,46,48,50)
InChIKey
RFDSWHWMOWIZPU-UHFFFAOYSA-N
Compound name
5-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-4-[[2-(1H-imidazo[4,5-b]pyridin-2-ylsulfamoyl)-5-methyl-4-(phenylcarbamoyl)phenyl]disulfanyl]-2-methyl-N-phenylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

876.1389 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.14618 260.0
[M+Na]+ 899.12812 277.5
[M-H]- 875.13162 260.5
[M+NH4]+ 894.17272 267.2
[M+K]+ 915.10206 263.9
[M+H-H2O]+ 859.13616 243.7
[M+HCOO]- 921.13710 267.9
[M+CH3COO]- 935.15275 270.4
[M+Na-2H]- 897.11357 265.9
[M]+ 876.13835 310.2
[M]- 876.13945 310.2
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

No patent data available for this compound.