CID 25255605

Schembl8048218

Structural Information

Molecular Formula
C29H39BN4O7
SMILES
B1([C@@H](CCO1)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/C29H39BN4O7/c1-29(2,3)24(33-28(37)41-19-9-5-6-10-19)27(36)34-17-20(16-22(34)25(35)32-23-13-15-39-30(23)38)40-26-21-11-7-4-8-18(21)12-14-31-26/h4,7-8,11-12,14,19-20,22-24,38H,5-6,9-10,13,15-17H2,1-3H3,(H,32,35)(H,33,37)/t20-,22+,23-,24-/m1/s1
InChIKey
BHNVUCJQPIZNKV-GNLZIIPMSA-N
Compound name
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(3S)-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

1
Patents

566.2912 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.29848 225.8
[M+Na]+ 589.28042 222.0
[M-H]- 565.28392 235.4
[M+NH4]+ 584.32502 229.4
[M+K]+ 605.25436 223.0
[M+H-H2O]+ 549.28846 218.7
[M+HCOO]- 611.28940 234.3
[M+CH3COO]- 625.30505 252.6
[M+Na-2H]- 587.26587 218.4
[M]+ 566.29065 223.0
[M]- 566.29175 223.0
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

patents stripe