CID 46890805

Chembl1085043

Structural Information

Molecular Formula
C22H39BN4O5
SMILES
B1([C@H](CCO1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)O
InChI
InChI=1S/C22H39BN4O5/c1-20(2,3)16(25-19(30)26-21(4,5)6)18(29)27-11-12-14(22(12,7)8)15(27)17(28)24-13-9-10-32-23(13)31/h12-16,31H,9-11H2,1-8H3,(H,24,28)(H2,25,26,30)/t12-,13-,14-,15-,16+/m0/s1
InChIKey
WCULZRVPPFBXLM-UVPYHEFZSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3R)-2-hydroxyoxaborolan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.30136 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.30864 199.7
[M+Na]+ 473.29058 202.5
[M-H]- 449.29408 205.1
[M+NH4]+ 468.33518 207.0
[M+K]+ 489.26452 201.1
[M+H-H2O]+ 433.29862 197.9
[M+HCOO]- 495.29956 210.0
[M+CH3COO]- 509.31521 239.6
[M+Na-2H]- 471.27603 198.7
[M]+ 450.30081 202.8
[M]- 450.30191 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.