CID 86576316

[(1s)-1-benzyl-2-oxo-2-[[4-phenyl-2-(trimethyl[?]yl)butyl]amino]ethyl]ammonium chloride

Structural Information

Molecular Formula
C29H39BN2O3
SMILES
B1(O[C@H]2C[C@H]3C[C@@H]([C@]2(O1)C)C3(C)C)C(CCC4=CC=CC=C4)CNC(=O)[C@H](CC5=CC=CC=C5)N
InChI
InChI=1S/C29H39BN2O3/c1-28(2)22-17-25(28)29(3)26(18-22)34-30(35-29)23(15-14-20-10-6-4-7-11-20)19-32-27(33)24(31)16-21-12-8-5-9-13-21/h4-13,22-26H,14-19,31H2,1-3H3,(H,32,33)/t22-,23?,24+,25-,26+,29-/m1/s1
InChIKey
PIUWYSZJZVBHGF-INSVAEFFSA-N
Compound name
(2S)-2-amino-3-phenyl-N-[4-phenyl-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.30536 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.31264 226.7
[M+Na]+ 497.29458 224.9
[M-H]- 473.29808 232.2
[M+NH4]+ 492.33918 233.4
[M+K]+ 513.26852 226.2
[M+H-H2O]+ 457.30262 212.4
[M+HCOO]- 519.30356 232.4
[M+CH3COO]- 533.31921 230.5
[M+Na-2H]- 495.28003 225.9
[M]+ 474.30481 236.7
[M]- 474.30591 236.7
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.