CID 491283

(2s)-2-[[2-(3-furyl)-1-[(1r,2r)-2-hydroxycyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C29H28N4O6
SMILES
C1CC[C@H]([C@@H](C1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)O
InChI
InChI=1S/C29H28N4O6/c34-19-6-7-21-20(13-19)18(14-30-21)12-23(29(37)38)32-28(36)16-5-8-24-22(11-16)31-27(17-9-10-39-15-17)33(24)25-3-1-2-4-26(25)35/h5-11,13-15,23,25-26,30,34-35H,1-4,12H2,(H,32,36)(H,37,38)/t23-,25+,26+/m0/s1
InChIKey
YHUJOPXMBNJAQJ-SKBVVQJISA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(1R,2R)-2-hydroxycyclohexyl]benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.20087 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.20815 214.6
[M+Na]+ 551.19009 218.0
[M-H]- 527.19359 223.3
[M+NH4]+ 546.23469 218.3
[M+K]+ 567.16403 214.3
[M+H-H2O]+ 511.19813 207.0
[M+HCOO]- 573.19907 225.3
[M+CH3COO]- 587.21472 220.4
[M+Na-2H]- 549.17554 209.3
[M]+ 528.20032 214.9
[M]- 528.20142 214.9
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.