CID 86577823

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

Structural Information

Molecular Formula
C21H34BN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC2CCCCC2)N)(O)O
InChI
InChI=1S/C21H34BN3O4/c1-14(2)18(24-20(26)17(23)13-15-9-5-3-6-10-15)21(27)25-19(22(28)29)16-11-7-4-8-12-16/h4,7-8,11-12,14-15,17-19,28-29H,3,5-6,9-10,13,23H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+,19+/m1/s1
InChIKey
QRJLZGMCCLEMCN-QYZOEREBSA-N
Compound name
[(R)-[[(2S)-2-[[(2R)-2-amino-3-cyclohexylpropanoyl]amino]-3-methylbutanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.26425 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.27153 198.2
[M+Na]+ 426.25347 193.2
[M-H]- 402.25697 198.7
[M+NH4]+ 421.29807 204.7
[M+K]+ 442.22741 192.4
[M+H-H2O]+ 386.26151 189.5
[M+HCOO]- 448.26245 209.3
[M+CH3COO]- 462.27810 228.9
[M+Na-2H]- 424.23892 190.9
[M]+ 403.26370 188.9
[M]- 403.26480 188.9
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.