CID 25255606

Chembl1083892

Structural Information

Molecular Formula
C29H40BFN4O8
SMILES
B1([C@@H](CCO1)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/C29H40BFN4O8/c1-29(2,3)24(33-27(38)42-18-8-4-5-9-18)26(37)35-15-19(13-22(35)25(36)32-23-11-12-41-30(23)40)43-28(39)34-14-17-7-6-10-21(31)20(17)16-34/h6-7,10,18-19,22-24,40H,4-5,8-9,11-16H2,1-3H3,(H,32,36)(H,33,38)/t19-,22+,23-,24-/m1/s1
InChIKey
GJZBTGJBHWSZOV-OYYPCOLYSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(3S)-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

602.2923 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.29958 231.6
[M+Na]+ 625.28152 227.1
[M-H]- 601.28502 240.6
[M+NH4]+ 620.32612 235.8
[M+K]+ 641.25546 229.5
[M+H-H2O]+ 585.28956 226.7
[M+HCOO]- 647.29050 238.1
[M+CH3COO]- 661.30615 257.8
[M+Na-2H]- 623.26697 220.2
[M]+ 602.29175 228.2
[M]- 602.29285 228.2
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.