CID 86577586

[(1r)-1-(cyclohexylmethyl)-2-[[(1s)-1-methyl-2-oxo-2-[[(1r)-1-(trimethyl[?]yl)hexyl]amino]ethyl]amino]-2-oxo-ethyl]ammonium chloride

Structural Information

Molecular Formula
C28H50BN3O4
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CCCCC)NC(=O)[C@H](C)NC(=O)[C@@H](CC4CCCCC4)N
InChI
InChI=1S/C28H50BN3O4/c1-6-7-9-14-24(29-35-23-17-20-16-22(27(20,3)4)28(23,5)36-29)32-25(33)18(2)31-26(34)21(30)15-19-12-10-8-11-13-19/h18-24H,6-17,30H2,1-5H3,(H,31,34)(H,32,33)/t18-,20-,21+,22-,23+,24-,28-/m0/s1
InChIKey
XTEZESULVJWACU-YIVMHDPISA-N
Compound name
(2R)-2-amino-3-cyclohexyl-N-[(2S)-1-oxo-1-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexyl]amino]propan-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

503.38943 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.39671 241.9
[M+Na]+ 526.37865 234.1
[M-H]- 502.38215 241.9
[M+NH4]+ 521.42325 246.6
[M+K]+ 542.35259 238.0
[M+H-H2O]+ 486.38669 229.9
[M+HCOO]- 548.38763 240.8
[M+CH3COO]- 562.40328 258.0
[M+Na-2H]- 524.36410 235.7
[M]+ 503.38888 248.3
[M]- 503.38998 248.3
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.