CID 53363014

205393-21-1

Structural Information

Molecular Formula
C24H37BN2O3
SMILES
B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)N
InChI
InChI=1S/C24H37BN2O3/c1-15(2)11-21(27-22(28)18(26)12-16-9-7-6-8-10-16)25-29-20-14-17-13-19(23(17,3)4)24(20,5)30-25/h6-10,15,17-21H,11-14,26H2,1-5H3,(H,27,28)/t17-,18-,19-,20+,21-,24-/m0/s1
InChIKey
XQVVQXGUJAMKFX-NNQKNUJYSA-N
Compound name
(2S)-2-amino-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

412.28973 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.29701 217.4
[M+Na]+ 435.27895 215.9
[M-H]- 411.28245 220.3
[M+NH4]+ 430.32355 227.0
[M+K]+ 451.25289 218.6
[M+H-H2O]+ 395.28699 205.7
[M+HCOO]- 457.28793 222.2
[M+CH3COO]- 471.30358 238.8
[M+Na-2H]- 433.26440 215.8
[M]+ 412.28918 227.7
[M]- 412.29028 227.7
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

patents stripe