CID 86576402

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

Structural Information

Molecular Formula
C27H35BN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CNC(=O)[C@H](CC4=CC=CC=C4)N)C5=CC=CC=C5
InChI
InChI=1S/C27H35BN2O3/c1-26(2)20-15-23(26)27(3)24(16-20)32-28(33-27)21(19-12-8-5-9-13-19)17-30-25(31)22(29)14-18-10-6-4-7-11-18/h4-13,20-24H,14-17,29H2,1-3H3,(H,30,31)/t20-,21?,22+,23-,24+,27-/m1/s1
InChIKey
HZYMSUGIRDNACI-LCVXUTIHSA-N
Compound name
(2S)-2-amino-3-phenyl-N-[2-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.27408 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.28136 217.7
[M+Na]+ 469.26330 216.8
[M-H]- 445.26680 223.8
[M+NH4]+ 464.30790 225.7
[M+K]+ 485.23724 218.5
[M+H-H2O]+ 429.27134 203.8
[M+HCOO]- 491.27228 224.2
[M+CH3COO]- 505.28793 222.5
[M+Na-2H]- 467.24875 218.0
[M]+ 446.27353 227.2
[M]- 446.27463 227.2
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.