CID 46890796

Chembl1083895

Structural Information

Molecular Formula
C31H44BFN4O8
SMILES
B1([C@H]([C@H](CO1)CC)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/C31H44BFN4O8/c1-5-18-17-43-32(42)26(18)35-27(38)24-13-21(45-30(41)36-14-19-9-8-12-23(33)22(19)16-36)15-37(24)28(39)25(31(2,3)4)34-29(40)44-20-10-6-7-11-20/h8-9,12,18,20-21,24-26,42H,5-7,10-11,13-17H2,1-4H3,(H,34,40)(H,35,38)/t18-,21+,24-,25+,26-/m0/s1
InChIKey
HWGOWXNMCMMJJK-KSXRCTEHSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3R,4R)-4-ethyl-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

630.3236 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.33088 240.4
[M+Na]+ 653.31282 235.8
[M-H]- 629.31632 249.4
[M+NH4]+ 648.35742 243.7
[M+K]+ 669.28676 237.9
[M+H-H2O]+ 613.32086 235.7
[M+HCOO]- 675.32180 246.1
[M+CH3COO]- 689.33745 264.6
[M+Na-2H]- 651.29827 227.6
[M]+ 630.32305 238.0
[M]- 630.32415 238.0
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.