CID 25255406

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

Structural Information

Molecular Formula
C31H43BN4O7
SMILES
B1(C(CCCCO1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC3CCCC3)OC4=NC=CC5=CC=CC=C54)O
InChI
InChI=1S/C31H43BN4O7/c1-31(2,3)26(35-30(39)43-21-11-5-6-12-21)29(38)36-19-22(42-28-23-13-7-4-10-20(23)15-16-33-28)18-24(36)27(37)34-25-14-8-9-17-41-32(25)40/h4,7,10,13,15-16,21-22,24-26,40H,5-6,8-9,11-12,14,17-19H2,1-3H3,(H,34,37)(H,35,39)/t22-,24+,25?,26-/m1/s1
InChIKey
GGPHNZYTUVLSNV-PUGRMHPZSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(2-hydroxyoxaborepan-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

594.3225 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32978 236.3
[M+Na]+ 617.31172 231.2
[M-H]- 593.31522 245.7
[M+NH4]+ 612.35632 236.7
[M+K]+ 633.28566 235.6
[M+H-H2O]+ 577.31976 227.0
[M+HCOO]- 639.32070 242.0
[M+CH3COO]- 653.33635 256.2
[M+Na-2H]- 615.29717 229.0
[M]+ 594.32195 229.1
[M]- 594.32305 229.1
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.