CID 55796

Brn 4639956

Structural Information

Molecular Formula
C41H38N6O6S
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NCN3C4=CC=CC=C4N(C3=S)CNC5=CC=C(C=C5)C(=O)NC6=CC=C(C=C6)C(=O)OCC
InChI
InChI=1S/C41H38N6O6S/c1-3-52-39(50)29-13-21-33(22-14-29)44-37(48)27-9-17-31(18-10-27)42-25-46-35-7-5-6-8-36(35)47(41(46)54)26-43-32-19-11-28(12-20-32)38(49)45-34-23-15-30(16-24-34)40(51)53-4-2/h5-24,42-43H,3-4,25-26H2,1-2H3,(H,44,48)(H,45,49)
InChIKey
YYWBBLOLOFZUMU-UHFFFAOYSA-N
Compound name
ethyl 4-[[4-[[3-[[4-[(4-ethoxycarbonylphenyl)carbamoyl]anilino]methyl]-2-sulfanylidenebenzimidazol-1-yl]methylamino]benzoyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.2573 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.26458 271.7
[M+Na]+ 765.24652 283.2
[M+NH4]+ 760.29112 273.3
[M+K]+ 781.22046 275.9
[M-H]- 741.25002 280.7
[M+Na-2H]- 763.23197 281.3
[M]+ 742.25675 275.9
[M]- 742.25785 275.9
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.