CID 490807

2-[3-[(1s)-2-amino-1-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-oxo-ethyl]-1-methyl-indol-5-yl]oxy-2-methyl-propanoic acid

Structural Information

Molecular Formula
C33H35N5O6
SMILES
CC(C)(C(=O)O)OC1=CC2=C(C=C1)N(C=C2[C@@H](C(=O)N)NC(=O)C3=CC4=C(C=C3)N(C(=N4)C5=COC=C5)C6CCCCC6)C
InChI
InChI=1S/C33H35N5O6/c1-33(2,32(41)42)44-22-10-12-26-23(16-22)24(17-37(26)3)28(29(34)39)36-31(40)19-9-11-27-25(15-19)35-30(20-13-14-43-18-20)38(27)21-7-5-4-6-8-21/h9-18,21,28H,4-8H2,1-3H3,(H2,34,39)(H,36,40)(H,41,42)/t28-/m0/s1
InChIKey
IMMBVZNNLGMOBG-NDEPHWFRSA-N
Compound name
2-[3-[(1S)-2-amino-1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-oxoethyl]-1-methylindol-5-yl]oxy-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2587 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.26598 234.0
[M+Na]+ 620.24792 235.7
[M-H]- 596.25142 245.6
[M+NH4]+ 615.29252 236.0
[M+K]+ 636.22186 234.5
[M+H-H2O]+ 580.25596 226.1
[M+HCOO]- 642.25690 245.5
[M+CH3COO]- 656.27255 239.1
[M+Na-2H]- 618.23337 228.8
[M]+ 597.25815 237.1
[M]- 597.25925 237.1
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.