CID 25190704

Boronic acid derivative, 13

Structural Information

Molecular Formula
C36H64BN5O7S
SMILES
B1(O[C@@H]2CC3CC([C@@]2(O1)C)C3(C)C)[C@H](CC)NC(=O)[C@@H]4[C@@H]5[C@@H](C5(C)C)CN4C(=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/C36H64BN5O7S/c1-15-25(37-48-24-17-20-16-22(34(20,8)9)36(24,12)49-37)39-29(43)27-26-21(35(26,10)11)18-42(27)30(44)28(33(5,6)7)40-31(45)38-23(32(2,3)4)19-41(13)50(14,46)47/h20-28H,15-19H2,1-14H3,(H,39,43)(H2,38,40,45)/t20?,21-,22?,23+,24+,25-,26-,27-,28+,36-/m0/s1
InChIKey
YXXNZUMAAPQTCS-AKKJSQPZSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(methylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[(1R)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.462 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.46928 231.6
[M+Na]+ 744.45122 237.6
[M-H]- 720.45472 234.0
[M+NH4]+ 739.49582 235.6
[M+K]+ 760.42516 232.8
[M+H-H2O]+ 704.45926 219.3
[M+HCOO]- 766.46020 237.4
[M+CH3COO]- 780.47585 295.6
[M+Na-2H]- 742.43667 254.8
[M]+ 721.46145 256.9
[M]- 721.46255 256.9
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.