CID 86579238

[(1r)-1-[[(2s)-2-[[(2s)-2-amino-3-phenyl-propanoyl]amino]propanoyl]amino]-2-methyl-propyl]boronic acid

Structural Information

Molecular Formula
C16H26BN3O4
SMILES
B([C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)N)(O)O
InChI
InChI=1S/C16H26BN3O4/c1-10(2)14(17(23)24)20-15(21)11(3)19-16(22)13(18)9-12-7-5-4-6-8-12/h4-8,10-11,13-14,23-24H,9,18H2,1-3H3,(H,19,22)(H,20,21)/t11-,13-,14-/m0/s1
InChIKey
QFEHJQAKGBTUFX-UBHSHLNASA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-2-methylpropyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.20163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20891 182.8
[M+Na]+ 358.19085 181.9
[M-H]- 334.19435 181.9
[M+NH4]+ 353.23545 192.8
[M+K]+ 374.16479 181.8
[M+H-H2O]+ 318.19889 174.9
[M+HCOO]- 380.19983 198.5
[M+CH3COO]- 394.21548 216.8
[M+Na-2H]- 356.17630 177.3
[M]+ 335.20108 178.2
[M]- 335.20218 178.2
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.