CID 86577669

[(r)-[[(2s)-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]propanoyl]amino]-phenyl-methyl]boronic acid

Structural Information

Molecular Formula
C19H24BN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N)(O)O
InChI
InChI=1S/C19H24BN3O4/c1-13(22-19(25)16(21)12-14-8-4-2-5-9-14)18(24)23-17(20(26)27)15-10-6-3-7-11-15/h2-11,13,16-17,26-27H,12,21H2,1H3,(H,22,25)(H,23,24)/t13-,16-,17-/m0/s1
InChIKey
WURAUEAENPRGBP-JQFCIGGWSA-N
Compound name
[(R)-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.18597 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.19325 187.6
[M+Na]+ 392.17519 186.5
[M-H]- 368.17869 189.7
[M+NH4]+ 387.21979 195.7
[M+K]+ 408.14913 184.8
[M+H-H2O]+ 352.18323 178.6
[M+HCOO]- 414.18417 204.6
[M+CH3COO]- 428.19982 220.7
[M+Na-2H]- 390.16064 185.0
[M]+ 369.18542 182.3
[M]- 369.18652 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.