CID 491258

(2s)-2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-[4-hydroxy-3-[(1s)-1-hydroxyethyl]phenyl]propanoic acid

Structural Information

Molecular Formula
C29H31N3O6
SMILES
C[C@@H](C1=C(C=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)O)O
InChI
InChI=1S/C29H31N3O6/c1-17(33)22-13-18(7-10-26(22)34)14-24(29(36)37)31-28(35)19-8-9-25-23(15-19)30-27(20-11-12-38-16-20)32(25)21-5-3-2-4-6-21/h7-13,15-17,21,24,33-34H,2-6,14H2,1H3,(H,31,35)(H,36,37)/t17-,24-/m0/s1
InChIKey
ZARXTCDPTOQRPB-XDHUDOTRSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-hydroxy-3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.22858 219.1
[M+Na]+ 540.21052 220.3
[M-H]- 516.21402 227.4
[M+NH4]+ 535.25512 221.9
[M+K]+ 556.18446 217.4
[M+H-H2O]+ 500.21856 209.9
[M+HCOO]- 562.21950 229.6
[M+CH3COO]- 576.23515 224.2
[M+Na-2H]- 538.19597 212.8
[M]+ 517.22075 218.0
[M]- 517.22185 218.0
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.