CID 491063

(2s,4r)-1-[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]-4-hydroxy-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C23H25N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N4C[C@@H](C[C@H]4C(=O)O)O)N=C2C5=COC=C5
InChI
InChI=1S/C23H25N3O5/c27-17-11-20(23(29)30)25(12-17)22(28)14-6-7-19-18(10-14)24-21(15-8-9-31-13-15)26(19)16-4-2-1-3-5-16/h6-10,13,16-17,20,27H,1-5,11-12H2,(H,29,30)/t17-,20+/m1/s1
InChIKey
IHUBMBWAWVHUQO-XLIONFOSSA-N
Compound name
(2S,4R)-1-[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.1794 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.18668 196.5
[M+Na]+ 446.16862 200.8
[M-H]- 422.17212 205.4
[M+NH4]+ 441.21322 205.1
[M+K]+ 462.14256 197.7
[M+H-H2O]+ 406.17666 188.5
[M+HCOO]- 468.17760 208.2
[M+CH3COO]- 482.19325 204.3
[M+Na-2H]- 444.15407 189.0
[M]+ 423.17885 194.3
[M]- 423.17995 194.3
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.