CID 491047

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

Structural Information

Molecular Formula
C29H30N4O6
SMILES
CC[C@@H](C)C(CO)N1C2=C(C=C(C=C2)C(=O)N[C@@H](CC3=CNC4=C3C=C(C=C4)O)C(=O)O)N=C1C5=COC=C5
InChI
InChI=1S/C29H30N4O6/c1-3-16(2)26(14-34)33-25-7-4-17(10-23(25)31-27(33)18-8-9-39-15-18)28(36)32-24(29(37)38)11-19-13-30-22-6-5-20(35)12-21(19)22/h4-10,12-13,15-16,24,26,30,34-35H,3,11,14H2,1-2H3,(H,32,36)(H,37,38)/t16-,24+,26?/m1/s1
InChIKey
JITVYVZSLKKJOZ-TYBYJSKASA-N
Compound name
(2S)-2-[[2-(furan-3-yl)-1-[(3R)-1-hydroxy-3-methylpentan-2-yl]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

530.21655 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.22383 222.2
[M+Na]+ 553.20577 225.6
[M-H]- 529.20927 228.3
[M+NH4]+ 548.25037 226.1
[M+K]+ 569.17971 223.0
[M+H-H2O]+ 513.21381 215.0
[M+HCOO]- 575.21475 233.9
[M+CH3COO]- 589.23040 227.8
[M+Na-2H]- 551.19122 216.2
[M]+ 530.21600 227.2
[M]- 530.21710 227.2
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.