CID 86576326

[(1s)-1-methyl-2-oxo-2-[[3-phenyl-2-(trimethyl[?]yl)propyl]amino]ethyl]ammonium chloride

Structural Information

Molecular Formula
C22H33BN2O3
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)C(CC4=CC=CC=C4)CNC(=O)[C@H](C)N
InChI
InChI=1S/C22H33BN2O3/c1-14(24)20(26)25-13-17(10-15-8-6-5-7-9-15)23-27-19-12-16-11-18(21(16,2)3)22(19,4)28-23/h5-9,14,16-19H,10-13,24H2,1-4H3,(H,25,26)/t14-,16-,17?,18-,19+,22-/m0/s1
InChIKey
QZZLZHKHWNORQU-OQHGYTACSA-N
Compound name
(2S)-2-amino-N-[3-phenyl-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.25842 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.26570 205.7
[M+Na]+ 407.24764 205.6
[M-H]- 383.25114 209.2
[M+NH4]+ 402.29224 216.8
[M+K]+ 423.22158 208.1
[M+H-H2O]+ 367.25568 194.2
[M+HCOO]- 429.25662 212.4
[M+CH3COO]- 443.27227 232.4
[M+Na-2H]- 405.23309 206.6
[M]+ 384.25787 216.2
[M]- 384.25897 216.2
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.