CID 49777886

Cyclopentyl n-[(1s)-1-[(2s,4r)-2-[[(3r,4r)-4-cyclopropyl-2-hydroxy-oxaborolan-3-yl]carbamoyl]-4-(1-isoquinolyloxy)pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C32H43BN4O7
SMILES
B1([C@H]([C@H](CO1)C2CC2)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)OC5=NC=CC6=CC=CC=C65)O
InChI
InChI=1S/C32H43BN4O7/c1-32(2,3)26(35-31(40)44-21-9-5-6-10-21)30(39)37-17-22(43-29-23-11-7-4-8-19(23)14-15-34-29)16-25(37)28(38)36-27-24(20-12-13-20)18-42-33(27)41/h4,7-8,11,14-15,20-22,24-27,41H,5-6,9-10,12-13,16-18H2,1-3H3,(H,35,40)(H,36,38)/t22-,24-,25+,26-,27+/m1/s1
InChIKey
BJONTZUVDXQNAB-INFWBLCHSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(3R,4R)-4-cyclopropyl-2-hydroxyoxaborolan-3-yl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.3225 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.32978 223.2
[M+Na]+ 629.31172 221.2
[M-H]- 605.31522 235.4
[M+NH4]+ 624.35632 221.4
[M+K]+ 645.28566 219.7
[M+H-H2O]+ 589.31976 218.7
[M+HCOO]- 651.32070 231.1
[M+CH3COO]- 665.33635 260.6
[M+Na-2H]- 627.29717 215.5
[M]+ 606.32195 223.7
[M]- 606.32305 223.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.