CID 25255407

Chembl1083894

Structural Information

Molecular Formula
C31H44BFN4O8
SMILES
B1(C(CCCCO1)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/c1-31(2,3)26(35-29(40)44-20-10-4-5-11-20)28(39)37-17-21(15-24(37)27(38)34-25-13-6-7-14-43-32(25)42)45-30(41)36-16-19-9-8-12-23(33)22(19)18-36/h8-9,12,20-21,24-26,42H,4-7,10-11,13-18H2,1-3H3,(H,34,38)(H,35,40)/t21-,24+,25?,26-/m1/s1
InChIKey
ISGLBYFEGXFIEK-AQUAXTIPSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborepan-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 234.6
[M-H]- 629.31632 249.4
[M+NH4]+ 648.35742 241.4
[M+K]+ 669.28676 239.7
[M+H-H2O]+ 613.32086 232.5
[M+HCOO]- 675.32180 244.2
[M+CH3COO]- 689.33745 261.1
[M+Na-2H]- 651.29827 229.2
[M]+ 630.32305 232.5
[M]- 630.32415 232.5
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.