CID 25181453

Boronic acid derivative, 12

Structural Information

Molecular Formula
C35H59BN4O5
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@H](CC4CCC4)NC(=O)C5[C@@H]6[C@@H](C6(C)C)CN5C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C
InChI
InChI=1S/C35H59BN4O5/c1-31(2,3)27(38-30(43)39-32(4,5)6)29(42)40-18-21-25(34(21,9)10)26(40)28(41)37-24(15-19-13-12-14-19)36-44-23-17-20-16-22(33(20,7)8)35(23,11)45-36/h19-27H,12-18H2,1-11H3,(H,37,41)(H2,38,39,43)/t20?,21-,22?,23+,24-,25-,26?,27+,35-/m0/s1
InChIKey
FLFNNSUWLVOADM-DDMSQHJNSA-N
Compound name
(1R,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1R)-2-cyclobutyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-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

626.4578 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.46508 264.4
[M+Na]+ 649.44702 257.3
[M-H]- 625.45052 267.4
[M+NH4]+ 644.49162 258.5
[M+K]+ 665.42096 263.9
[M+H-H2O]+ 609.45506 255.0
[M+HCOO]- 671.45600 256.2
[M+CH3COO]- 685.47165 278.9
[M+Na-2H]- 647.43247 258.3
[M]+ 626.45725 283.7
[M]- 626.45835 283.7
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.