CID 490756

Benzenebutanoic acid, .alpha.-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino-4-hydroxy-, methyl ester, (.alpha.1s)-

Structural Information

Molecular Formula
C29H31N3O5
SMILES
COC(=O)[C@H](CCC1=CC=C(C=C1)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H31N3O5/c1-36-29(35)24(13-9-19-7-11-23(33)12-8-19)31-28(34)20-10-14-26-25(17-20)30-27(21-15-16-37-18-21)32(26)22-5-3-2-4-6-22/h7-8,10-12,14-18,22,24,33H,2-6,9,13H2,1H3,(H,31,34)/t24-/m0/s1
InChIKey
LTFJRVOOAPMKNV-DEOSSOPVSA-N
Compound name
methyl (2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-4-(4-hydroxyphenyl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.22638 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.23366 218.3
[M+Na]+ 524.21560 220.4
[M-H]- 500.21910 228.6
[M+NH4]+ 519.26020 223.1
[M+K]+ 540.18954 217.0
[M+H-H2O]+ 484.22364 207.9
[M+HCOO]- 546.22458 232.6
[M+CH3COO]- 560.24023 224.6
[M+Na-2H]- 522.20105 213.7
[M]+ 501.22583 219.1
[M]- 501.22693 219.1
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.