CID 46890799

Chembl1083898

Structural Information

Molecular Formula
C31H44BFN4O8
SMILES
B1([C@H]([C@H]([C@@H](O1)C)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/C31H44BFN4O8/c1-17-18(2)45-32(42)26(17)35-27(38)24-13-21(44-30(41)36-14-19-9-8-12-23(33)22(19)16-36)15-37(24)28(39)25(31(3,4)5)34-29(40)43-20-10-6-7-11-20/h8-9,12,17-18,20-21,24-26,42H,6-7,10-11,13-16H2,1-5H3,(H,34,40)(H,35,38)/t17-,18-,21+,24-,25+,26-/m0/s1
InChIKey
XSZRAUQRPAWMCI-MBQCWKDZSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3R,4R,5S)-2-hydroxy-4,5-dimethyloxaborolan-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 241.1
[M+Na]+ 653.31282 237.4
[M-H]- 629.31632 250.5
[M+NH4]+ 648.35742 244.8
[M+K]+ 669.28676 239.5
[M+H-H2O]+ 613.32086 237.0
[M+HCOO]- 675.32180 246.9
[M+CH3COO]- 689.33745 266.0
[M+Na-2H]- 651.29827 227.9
[M]+ 630.32305 239.2
[M]- 630.32415 239.2
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.