CID 25221719

Chembl1083893

Structural Information

Molecular Formula
C30H42BFN4O8
SMILES
B1(C(CCCO1)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/C30H42BFN4O8/c1-30(2,3)25(34-28(39)43-19-9-4-5-10-19)27(38)36-16-20(14-23(36)26(37)33-24-12-7-13-42-31(24)41)44-29(40)35-15-18-8-6-11-22(32)21(18)17-35/h6,8,11,19-20,23-25,41H,4-5,7,9-10,12-17H2,1-3H3,(H,33,37)(H,34,39)/t20-,23+,24?,25-/m1/s1
InChIKey
SRDQASAEUIHUPK-LVZIWVBMSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-hydroxyoxaborinan-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

616.308 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.31528 235.2
[M+Na]+ 639.29722 229.8
[M-H]- 615.30072 242.8
[M+NH4]+ 634.34182 236.7
[M+K]+ 655.27116 231.5
[M+H-H2O]+ 599.30526 228.4
[M+HCOO]- 661.30620 238.9
[M+CH3COO]- 675.32185 261.7
[M+Na-2H]- 637.28267 224.4
[M]+ 616.30745 229.6
[M]- 616.30855 229.6
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.