CID 46890797

Chembl1083896

Structural Information

Molecular Formula
C32H44BFN4O8
SMILES
B1([C@H]([C@H](CO1)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC(=O)N5CC6=C(C5)C(=CC=C6)F)O
InChI
InChI=1S/C32H44BFN4O8/c1-32(2,3)26(35-30(41)45-20-8-4-5-9-20)29(40)38-15-21(46-31(42)37-14-19-7-6-10-24(34)22(19)16-37)13-25(38)28(39)36-27-23(18-11-12-18)17-44-33(27)43/h6-7,10,18,20-21,23,25-27,43H,4-5,8-9,11-17H2,1-3H3,(H,35,41)(H,36,39)/t21-,23-,25+,26-,27+/m1/s1
InChIKey
KPCDJGOLMNKDRN-YHHIRZLWSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3R,4R)-4-cyclopropyl-2-hydroxyoxaborolan-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

642.3236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.33088 225.4
[M+Na]+ 665.31282 222.6
[M-H]- 641.31632 237.0
[M+NH4]+ 660.35742 224.2
[M+K]+ 681.28676 221.8
[M+H-H2O]+ 625.32086 223.3
[M+HCOO]- 687.32180 231.0
[M+CH3COO]- 701.33745 265.5
[M+Na-2H]- 663.29827 214.2
[M]+ 642.32305 225.4
[M]- 642.32415 225.4
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.