CID 491221

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid

Structural Information

Molecular Formula
C28H29N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CCC4=CC=C(C=C4)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H29N3O5/c32-22-10-6-18(7-11-22)8-12-23(28(34)35)30-27(33)19-9-13-25-24(16-19)29-26(20-14-15-36-17-20)31(25)21-4-2-1-3-5-21/h6-7,9-11,13-17,21,23,32H,1-5,8,12H2,(H,30,33)(H,34,35)/t23-/m0/s1
InChIKey
SPFUYNBXPSDUTI-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-(4-hydroxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.21072 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21800 212.9
[M+Na]+ 510.19994 215.0
[M-H]- 486.20344 222.1
[M+NH4]+ 505.24454 217.6
[M+K]+ 526.17388 211.1
[M+H-H2O]+ 470.20798 203.0
[M+HCOO]- 532.20892 226.1
[M+CH3COO]- 546.22457 219.0
[M+Na-2H]- 508.18539 208.6
[M]+ 487.21017 211.9
[M]- 487.21127 211.9
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.