CID 86577700

[(1r)-1-[[(2s)-2-[[(2s)-2-aminopropanoyl]amino]-3-phenyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid

Structural Information

Molecular Formula
C20H26BN3O4
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N)(O)O
InChI
InChI=1S/C20H26BN3O4/c1-14(22)19(25)23-17(12-15-8-4-2-5-9-15)20(26)24-18(21(27)28)13-16-10-6-3-7-11-16/h2-11,14,17-18,27-28H,12-13,22H2,1H3,(H,23,25)(H,24,26)/t14-,17-,18-/m0/s1
InChIKey
RQRNMFLHIADKOX-WBAXXEDZSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.20163 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.20891 191.9
[M+Na]+ 406.19085 190.4
[M-H]- 382.19435 193.8
[M+NH4]+ 401.23545 199.5
[M+K]+ 422.16479 188.5
[M+H-H2O]+ 366.19889 182.8
[M+HCOO]- 428.19983 208.6
[M+CH3COO]- 442.21548 223.7
[M+Na-2H]- 404.17630 188.9
[M]+ 383.20108 187.0
[M]- 383.20218 187.0
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.