CID 477338

1-[3-((r)-3-allyl-5-benzyl-2-oxo-pyrrolidin-1-yl)-2-hydroxy-propyl]-4-pyridin-3-ylmethyl-piperazine-2-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C32H45N5O3
SMILES
CC(C)(C)NC(=O)C1CN(CCN1CC(CN2[C@H](CC(C2=O)CC=C)CC3=CC=CC=C3)O)CC4=CN=CC=C4
InChI
InChI=1S/C32H45N5O3/c1-5-10-26-18-27(17-24-11-7-6-8-12-24)37(31(26)40)22-28(38)21-36-16-15-35(20-25-13-9-14-33-19-25)23-29(36)30(39)34-32(2,3)4/h5-9,11-14,19,26-29,38H,1,10,15-18,20-23H2,2-4H3,(H,34,39)/t26?,27-,28?,29?/m0/s1
InChIKey
LTJNUANIHLEBMH-HKHBYEJGSA-N
Compound name
1-[3-[(5R)-5-benzyl-2-oxo-3-prop-2-enylpyrrolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.35223 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.35951 238.9
[M+Na]+ 570.34145 237.9
[M-H]- 546.34495 243.0
[M+NH4]+ 565.38605 238.0
[M+K]+ 586.31539 230.8
[M+H-H2O]+ 530.34949 225.9
[M+HCOO]- 592.35043 244.8
[M+CH3COO]- 606.36608 252.8
[M+Na-2H]- 568.32690 231.2
[M]+ 547.35168 234.2
[M]- 547.35278 234.2
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.