CID 46890798

Chembl1083897

Structural Information

Molecular Formula
C30H42BFN4O8
SMILES
B1([C@H](C[C@@H](O1)C)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3CCCC3)OC(=O)N4CC5=C(C4)C(=CC=C5)F)O
InChI
InChI=1S/C30H42BFN4O8/c1-17-12-24(31(41)44-17)33-26(37)23-13-20(43-29(40)35-14-18-8-7-11-22(32)21(18)16-35)15-36(23)27(38)25(30(2,3)4)34-28(39)42-19-9-5-6-10-19/h7-8,11,17,19-20,23-25,41H,5-6,9-10,12-16H2,1-4H3,(H,33,37)(H,34,39)/t17-,20+,23-,24-,25+/m0/s1
InChIKey
CAZKVCVXCWPDNR-XXLFCYOBSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3R,5S)-2-hydroxy-5-methyloxaborolan-3-yl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.308 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.31528 236.4
[M+Na]+ 639.29722 232.3
[M-H]- 615.30072 245.7
[M+NH4]+ 634.34182 240.4
[M+K]+ 655.27116 234.5
[M+H-H2O]+ 599.30526 231.9
[M+HCOO]- 661.30620 242.5
[M+CH3COO]- 675.32185 261.9
[M+Na-2H]- 637.28267 224.1
[M]+ 616.30745 233.7
[M]- 616.30855 233.7
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.