CID 491210

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

Structural Information

Molecular Formula
C26H25N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CC=C(C=C4)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C26H25N3O5/c30-20-9-6-16(7-10-20)23(26(32)33)28-25(31)17-8-11-22-21(14-17)27-24(18-12-13-34-15-18)29(22)19-4-2-1-3-5-19/h6-15,19,23,30H,1-5H2,(H,28,31)(H,32,33)/t23-/m0/s1
InChIKey
SKMISXRTQHXMPT-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.1794 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.18668 204.5
[M+Na]+ 482.16862 207.5
[M-H]- 458.17212 214.1
[M+NH4]+ 477.21322 210.3
[M+K]+ 498.14256 203.9
[M+H-H2O]+ 442.17666 194.9
[M+HCOO]- 504.17760 218.4
[M+CH3COO]- 518.19325 211.5
[M+Na-2H]- 480.15407 201.1
[M]+ 459.17885 202.9
[M]- 459.17995 202.9
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.