CID 86579201

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

Structural Information

Molecular Formula
C13H29BN4O4
SMILES
B([C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)(O)O
InChI
InChI=1S/C13H29BN4O4/c1-8(2)11(14(21)22)18-12(19)9(3)17-13(20)10(16)6-4-5-7-15/h8-11,21-22H,4-7,15-16H2,1-3H3,(H,17,20)(H,18,19)/t9-,10-,11-/m0/s1
InChIKey
NDKFPHAOIUFMPN-DCAQKATOSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-2-methylpropyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.22818 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.23546 180.6
[M+Na]+ 339.21740 179.2
[M-H]- 315.22090 176.0
[M+NH4]+ 334.26200 191.2
[M+K]+ 355.19134 180.2
[M+H-H2O]+ 299.22544 173.0
[M+HCOO]- 361.22638 196.0
[M+CH3COO]- 375.24203 217.3
[M+Na-2H]- 337.20285 172.8
[M]+ 316.22763 175.2
[M]- 316.22873 175.2
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.