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 268.7
[M+Na]+ 765.24652 268.6
[M-H]- 741.25002 281.5
[M+NH4]+ 760.29112 262.8
[M+K]+ 781.22046 263.9
[M+H-H2O]+ 725.25456 255.1
[M+HCOO]- 787.25550 282.8
[M+CH3COO]- 801.27115 292.4
[M+Na-2H]- 763.23197 268.1
[M]+ 742.25675 274.5
[M]- 742.25785 274.5
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.