CID 86577780

(2s)-2,6-diamino-n-[(1s)-1-[(4-fluorophenyl)methyl]-2-oxo-2-[[(1r)-2-phenyl-1-(trimethyl[?]yl)ethyl]amino]ethyl]hexanamide

Structural Information

Molecular Formula
C33H46BFN4O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)F)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C33H46BFN4O4/c1-32(2)23-19-27(32)33(3)28(20-23)42-34(43-33)29(18-21-9-5-4-6-10-21)39-31(41)26(17-22-12-14-24(35)15-13-22)38-30(40)25(37)11-7-8-16-36/h4-6,9-10,12-15,23,25-29H,7-8,11,16-20,36-37H2,1-3H3,(H,38,40)(H,39,41)/t23-,25-,26-,27-,28+,29-,33-/m0/s1
InChIKey
MNKBXILTBQBQGB-MRBHMAHZSA-N
Compound name
(2S)-2,6-diamino-N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]propan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.3596 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.36688 263.0
[M+Na]+ 615.34882 257.0
[M-H]- 591.35232 265.3
[M+NH4]+ 610.39342 263.5
[M+K]+ 631.32276 260.3
[M+H-H2O]+ 575.35686 247.0
[M+HCOO]- 637.35780 265.1
[M+CH3COO]- 651.37345 274.9
[M+Na-2H]- 613.33427 257.5
[M]+ 592.35905 270.7
[M]- 592.36015 270.7
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.