CID 86577824

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

Structural Information

Molecular Formula
C21H28BN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)(O)O
InChI
InChI=1S/C21H28BN3O4/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/h3-12,14,17-19,28-29H,13,23H2,1-2H3,(H,24,26)(H,25,27)/t17-,18-,19-/m0/s1
InChIKey
QPBLAADYWRTRJA-FHWLQOOXSA-N
Compound name
[(R)-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.2173 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22458 196.5
[M+Na]+ 420.20652 194.4
[M-H]- 396.21002 198.3
[M+NH4]+ 415.25112 203.4
[M+K]+ 436.18046 193.0
[M+H-H2O]+ 380.21456 187.4
[M+HCOO]- 442.21550 211.9
[M+CH3COO]- 456.23115 227.6
[M+Na-2H]- 418.19197 191.8
[M]+ 397.21675 191.4
[M]- 397.21785 191.4
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.