CID 86577648

[(1r)-1-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]propanoyl]amino]-2-phenyl-ethyl]boronic acid

Structural Information

Molecular Formula
C17H29BN4O4
SMILES
B([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)(O)O
InChI
InChI=1S/C17H29BN4O4/c1-12(21-17(24)14(20)9-5-6-10-19)16(23)22-15(18(25)26)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-15,25-26H,5-6,9-11,19-20H2,1H3,(H,21,24)(H,22,23)/t12-,14-,15-/m0/s1
InChIKey
IAYUHCWJUFUTSG-QEJZJMRPSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.22818 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23546 189.2
[M+Na]+ 387.21740 187.2
[M-H]- 363.22090 187.5
[M+NH4]+ 382.26200 197.5
[M+K]+ 403.19134 186.4
[M+H-H2O]+ 347.22544 180.4
[M+HCOO]- 409.22638 205.9
[M+CH3COO]- 423.24203 223.9
[M+Na-2H]- 385.20285 184.0
[M]+ 364.22763 183.8
[M]- 364.22873 183.8
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.