CID 86577742

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

Structural Information

Molecular Formula
C33H47BN4O4
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=CC=C5)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C33H47BN4O4/c1-32(2)24-20-27(32)33(3)28(21-24)41-34(42-33)29(19-23-14-8-5-9-15-23)38-31(40)26(18-22-12-6-4-7-13-22)37-30(39)25(36)16-10-11-17-35/h4-9,12-15,24-29H,10-11,16-21,35-36H2,1-3H3,(H,37,39)(H,38,40)/t24-,25-,26-,27-,28+,29-,33-/m0/s1
InChIKey
BSJPQEYKCWGKDG-UKAODNHDSA-N
Compound name
(2S)-2,6-diamino-N-[(2S)-1-oxo-3-phenyl-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

574.369 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.37628 257.0
[M+Na]+ 597.35822 250.1
[M-H]- 573.36172 260.3
[M+NH4]+ 592.40282 258.0
[M+K]+ 613.33216 253.9
[M+H-H2O]+ 557.36626 241.7
[M+HCOO]- 619.36720 260.3
[M+CH3COO]- 633.38285 271.2
[M+Na-2H]- 595.34367 252.9
[M]+ 574.36845 265.3
[M]- 574.36955 265.3
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.