CID 86577650

[(1r)-2-[[(1s)-2-[[(1r)-1-borono-2-phenyl-ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C20H32BN3O4
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](CC2CCCCC2)N)(O)O
InChI
InChI=1S/C20H32BN3O4/c1-14(23-20(26)17(22)12-15-8-4-2-5-9-15)19(25)24-18(21(27)28)13-16-10-6-3-7-11-16/h3,6-7,10-11,14-15,17-18,27-28H,2,4-5,8-9,12-13,22H2,1H3,(H,23,26)(H,24,25)/t14-,17+,18-/m0/s1
InChIKey
MJKKELOWNSEDEH-QGTPRVQTSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]propanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.2486 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.25588 193.7
[M+Na]+ 412.23782 189.4
[M-H]- 388.24132 194.3
[M+NH4]+ 407.28242 200.8
[M+K]+ 428.21176 188.0
[M+H-H2O]+ 372.24586 184.9
[M+HCOO]- 434.24680 206.2
[M+CH3COO]- 448.26245 224.9
[M+Na-2H]- 410.22327 188.0
[M]+ 389.24805 184.6
[M]- 389.24915 184.6
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.