CID 86577781

[(1r)-1-[[(2s)-2-[[(2s)-2,6-diaminohexanoyl]amino]propanoyl]amino]-2-(4-fluorophenyl)ethyl]boronic acid

Structural Information

Molecular Formula
C17H28BFN4O4
SMILES
B([C@H](CC1=CC=C(C=C1)F)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N)(O)O
InChI
InChI=1S/C17H28BFN4O4/c1-11(22-17(25)14(21)4-2-3-9-20)16(24)23-15(18(26)27)10-12-5-7-13(19)8-6-12/h5-8,11,14-15,26-27H,2-4,9-10,20-21H2,1H3,(H,22,25)(H,23,24)/t11-,14-,15-/m0/s1
InChIKey
RCSZPRVAJWMQIK-CQDKDKBSSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-2-(4-fluorophenyl)ethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.21875 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.22603 191.9
[M+Na]+ 405.20797 190.8
[M-H]- 381.21147 189.1
[M+NH4]+ 400.25257 199.6
[M+K]+ 421.18191 189.6
[M+H-H2O]+ 365.21601 182.4
[M+HCOO]- 427.21695 207.5
[M+CH3COO]- 441.23260 227.9
[M+Na-2H]- 403.19342 185.4
[M]+ 382.21820 185.7
[M]- 382.21930 185.7
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.