CID 45485700

Chembl566734

Structural Information

Molecular Formula
C31H47BN4O8
SMILES
B([C@H](CC1CCC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC(=O)N3CC4=CC=CC=C4C3)(O)O
InChI
InChI=1S/C31H47BN4O8/c1-30(2,3)25(34-28(39)44-31(4,5)6)27(38)36-18-22(43-29(40)35-16-20-12-7-8-13-21(20)17-35)15-23(36)26(37)33-24(32(41)42)14-19-10-9-11-19/h7-8,12-13,19,22-25,41-42H,9-11,14-18H2,1-6H3,(H,33,37)(H,34,39)/t22-,23+,24+,25-/m1/s1
InChIKey
HCGNMVLFPZQVLL-WSOYEBOPSA-N
Compound name
[(1R)-2-cyclobutyl-1-[[(2S,4R)-4-(1,3-dihydroisoindole-2-carbonyloxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]ethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

614.3487 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35598 249.5
[M+Na]+ 637.33792 240.0
[M-H]- 613.34142 252.1
[M+NH4]+ 632.38252 243.4
[M+K]+ 653.31186 246.1
[M+H-H2O]+ 597.34596 236.5
[M+HCOO]- 659.34690 250.9
[M+CH3COO]- 673.36255 262.8
[M+Na-2H]- 635.32337 239.4
[M]+ 614.34815 255.5
[M]- 614.34925 255.5
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

patents stripe