CID 25190703

Boronic acid derivative, 11

Structural Information

Molecular Formula
C32H55BN4O5
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)NC(C)(C)C
InChI
InChI=1S/C32H55BN4O5/c1-13-21(33-41-20-15-17-14-19(30(17,8)9)32(20,12)42-33)34-25(38)23-22-18(31(22,10)11)16-37(23)26(39)24(28(2,3)4)35-27(40)36-29(5,6)7/h17-24H,13-16H2,1-12H3,(H,34,38)(H2,35,36,40)/t17?,18-,19?,20+,21-,22-,23-,24+,32-/m0/s1
InChIKey
PPFCIQLFLNKUEA-XGUDHMRHSA-N
Compound name
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-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

17
Patents

586.4266 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.43388 250.5
[M+Na]+ 609.41582 247.7
[M-H]- 585.41932 252.0
[M+NH4]+ 604.46042 252.5
[M+K]+ 625.38976 251.3
[M+H-H2O]+ 569.42386 246.2
[M+HCOO]- 631.42480 244.7
[M+CH3COO]- 645.44045 272.8
[M+Na-2H]- 607.40127 248.5
[M]+ 586.42605 266.3
[M]- 586.42715 266.3
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.