CID 25190705

Boronic acid derivative, 14

Structural Information

Molecular Formula
C39H68BN5O7S
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@H](CC4CCC4)NC(=O)[C@@H]5[C@@H]6[C@@H](C6(C)C)CN5C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C
InChI
InChI=1S/C39H68BN5O7S/c1-35(2,3)26(21-44(12)53(13,49)50)41-34(48)43-31(36(4,5)6)33(47)45-20-24-29(38(24,9)10)30(45)32(46)42-28(17-22-15-14-16-22)40-51-27-19-23-18-25(37(23,7)8)39(27,11)52-40/h22-31H,14-21H2,1-13H3,(H,42,46)(H2,41,43,48)/t23?,24-,25?,26+,27+,28-,29-,30-,31+,39-/m0/s1
InChIKey
GIYKDAIQDXALSJ-RVDMGRHOSA-N
Compound name
(1R,2S,5S)-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]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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

761.4932 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.50048 251.9
[M+Na]+ 784.48242 257.1
[M-H]- 760.48592 253.8
[M+NH4]+ 779.52702 255.2
[M+K]+ 800.45636 252.7
[M+H-H2O]+ 744.49046 239.3
[M+HCOO]- 806.49140 256.5
[M+CH3COO]- 820.50705 299.2
[M+Na-2H]- 782.46787 272.0
[M]+ 761.49265 274.0
[M]- 761.49375 274.0
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.