CID 491148

Chembl368852

Structural Information

Molecular Formula
C30H28F3N5O6S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)NS(=O)(=O)C(F)(F)F)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H28F3N5O6S/c31-30(32,33)45(42,43)37-20-7-8-23-22(14-20)19(15-34-23)13-25(29(40)41)36-28(39)17-6-9-26-24(12-17)35-27(18-10-11-44-16-18)38(26)21-4-2-1-3-5-21/h6-12,14-16,21,25,34,37H,1-5,13H2,(H,36,39)(H,40,41)/t25-/m0/s1
InChIKey
PYQMCPAHUMCVIU-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[5-(trifluoromethylsulfonylamino)-1H-indol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

643.17126 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.17854 234.0
[M+Na]+ 666.16048 237.8
[M-H]- 642.16398 241.2
[M+NH4]+ 661.20508 234.9
[M+K]+ 682.13442 234.9
[M+H-H2O]+ 626.16852 226.5
[M+HCOO]- 688.16946 238.8
[M+CH3COO]- 702.18511 238.1
[M+Na-2H]- 664.14593 233.0
[M]+ 643.17071 235.1
[M]- 643.17181 235.1
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.