CID 5276194

2-[[1-cyclohexyl-2-(7-fluoro-2-phenyl-quinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-4-methylsulfanyl-butanoic acid

Structural Information

Molecular Formula
C33H32FN5O3S
SMILES
CSCCC(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=NC=C(N=C4C=C3F)C5=CC=CC=C5)C6CCCCC6
InChI
InChI=1S/C33H32FN5O3S/c1-43-15-14-25(33(41)42)38-32(40)21-12-13-30-28(16-21)37-31(39(30)22-10-6-3-7-11-22)23-17-26-27(18-24(23)34)36-29(19-35-26)20-8-4-2-5-9-20/h2,4-5,8-9,12-13,16-19,22,25H,3,6-7,10-11,14-15H2,1H3,(H,38,40)(H,41,42)
InChIKey
XRNCSXUSLBYUOO-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(7-fluoro-2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.221 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.22828 237.6
[M+Na]+ 620.21022 241.4
[M-H]- 596.21372 243.3
[M+NH4]+ 615.25482 237.0
[M+K]+ 636.18416 232.8
[M+H-H2O]+ 580.21826 224.6
[M+HCOO]- 642.21920 241.5
[M+CH3COO]- 656.23485 240.5
[M+Na-2H]- 618.19567 234.2
[M]+ 597.22045 237.6
[M]- 597.22155 237.6
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.