CID 86577744

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

Structural Information

Molecular Formula
C20H25BFN3O4
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC(=CC=C2)F)NC(=O)[C@H](C)N)(O)O
InChI
InChI=1S/C20H25BFN3O4/c1-13(23)19(26)24-17(11-15-8-5-9-16(22)10-15)20(27)25-18(21(28)29)12-14-6-3-2-4-7-14/h2-10,13,17-18,28-29H,11-12,23H2,1H3,(H,24,26)(H,25,27)/t13-,17+,18-/m0/s1
InChIKey
GIYXGCQKIVWJLJ-VHSSKADRSA-N
Compound name
[(1R)-1-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-fluorophenyl)propanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.1922 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19948 194.8
[M+Na]+ 424.18142 194.3
[M-H]- 400.18492 195.7
[M+NH4]+ 419.22602 201.9
[M+K]+ 440.15536 192.1
[M+H-H2O]+ 384.18946 184.9
[M+HCOO]- 446.19040 210.5
[M+CH3COO]- 460.20605 227.6
[M+Na-2H]- 422.16687 190.5
[M]+ 401.19165 189.2
[M]- 401.19275 189.2
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.