CID 86577217

[(1r)-2-[[(1s)-2-methyl-1-[[(r)-phenyl-(trimethyl[?]yl)methyl]carbamoyl]propyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C35H44BN3O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](C4=CC=CC=C4)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)N
InChI
InChI=1S/C35H44BN3O4/c1-21(2)30(38-32(40)27(37)18-22-15-16-23-11-9-10-14-25(23)17-22)33(41)39-31(24-12-7-6-8-13-24)36-42-29-20-26-19-28(34(26,3)4)35(29,5)43-36/h6-17,21,26-31H,18-20,37H2,1-5H3,(H,38,40)(H,39,41)/t26-,27+,28-,29+,30-,31-,35-/m0/s1
InChIKey
YHEPWUZBZJOLDF-DEKSRRHRSA-N
Compound name
(2S)-2-[[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-methyl-N-[(R)-phenyl-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.34247 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.34975 255.3
[M+Na]+ 604.33169 249.8
[M-H]- 580.33519 260.1
[M+NH4]+ 599.37629 257.2
[M+K]+ 620.30563 253.5
[M+H-H2O]+ 564.33973 239.6
[M+HCOO]- 626.34067 255.9
[M+CH3COO]- 640.35632 255.5
[M+Na-2H]- 602.31714 250.9
[M]+ 581.34192 263.8
[M]- 581.34302 263.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.