CID 86577720

[(r)-[[(2s)-2-[[(2s)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-phenyl-methyl]boronic acid

Structural Information

Molecular Formula
C18H30BN3O4
SMILES
B([C@H](C1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N)(O)O
InChI
InChI=1S/C18H30BN3O4/c1-11(2)10-14(20)17(23)21-15(12(3)4)18(24)22-16(19(25)26)13-8-6-5-7-9-13/h5-9,11-12,14-16,25-26H,10,20H2,1-4H3,(H,21,23)(H,22,24)/t14-,15-,16-/m0/s1
InChIKey
SYRSZVRXIHONLS-JYJNAYRXSA-N
Compound name
[(R)-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-phenylmethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.23294 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.24022 191.8
[M+Na]+ 386.22216 189.8
[M-H]- 362.22566 190.5
[M+NH4]+ 381.26676 200.6
[M+K]+ 402.19610 190.0
[M+H-H2O]+ 346.23020 183.8
[M+HCOO]- 408.23114 205.8
[M+CH3COO]- 422.24679 223.7
[M+Na-2H]- 384.20761 184.2
[M]+ 363.23239 187.3
[M]- 363.23349 187.3
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.