CID 490766

L-phenylalanine, 4-(aminocarbonyl)-n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-, methyl ester

Structural Information

Molecular Formula
C29H30N4O5
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)C(=O)N)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H30N4O5/c1-37-29(36)24(15-18-7-9-19(10-8-18)26(30)34)32-28(35)20-11-12-25-23(16-20)31-27(21-13-14-38-17-21)33(25)22-5-3-2-4-6-22/h7-14,16-17,22,24H,2-6,15H2,1H3,(H2,30,34)(H,32,35)/t24-/m0/s1
InChIKey
CRXGQFNKOHWTEU-DEOSSOPVSA-N
Compound name
methyl (2S)-3-(4-carbamoylphenyl)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.2216 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22888 220.3
[M+Na]+ 537.21082 221.7
[M-H]- 513.21432 231.5
[M+NH4]+ 532.25542 224.5
[M+K]+ 553.18476 219.2
[M+H-H2O]+ 497.21886 209.8
[M+HCOO]- 559.21980 235.7
[M+CH3COO]- 573.23545 226.4
[M+Na-2H]- 535.19627 215.2
[M]+ 514.22105 220.2
[M]- 514.22215 220.2
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.