CID 25256588

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

Structural Information

Molecular Formula
C30H41BN4O7
SMILES
B1(C(CCCO1)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/C30H41BN4O7/c1-30(2,3)25(34-29(38)42-20-10-5-6-11-20)28(37)35-18-21(41-27-22-12-7-4-9-19(22)14-15-32-27)17-23(35)26(36)33-24-13-8-16-40-31(24)39/h4,7,9,12,14-15,20-21,23-25,39H,5-6,8,10-11,13,16-18H2,1-3H3,(H,33,36)(H,34,38)/t21-,23+,24?,25-/m1/s1
InChIKey
KULFJOREDPJLEZ-AMXQZFSZSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[(2-hydroxyoxaborinan-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

580.3068 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.31408 229.6
[M+Na]+ 603.29602 224.8
[M-H]- 579.29952 237.7
[M+NH4]+ 598.34062 230.4
[M+K]+ 619.26996 225.2
[M+H-H2O]+ 563.30406 220.6
[M+HCOO]- 625.30500 235.3
[M+CH3COO]- 639.32065 256.4
[M+Na-2H]- 601.28147 223.1
[M]+ 580.30625 224.7
[M]- 580.30735 224.7
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.