CID 471952

(1-{3-[(5s)-2-oxo-5-benzyl-3-prop-2-enylimidazolidinyl]-2-hydroxypropyl}-4-(3-pyridylmethyl)piperazin-2-yl)-n-(tert-butyl)carboxamide

Structural Information

Molecular Formula
C31H44N6O3
SMILES
CC(C)(C)NC(=O)C1CN(CCN1CC(CN2[C@H](CN(C2=O)CC=C)CC3=CC=CC=C3)O)CC4=CN=CC=C4
InChI
InChI=1S/C31H44N6O3/c1-5-14-36-20-26(17-24-10-7-6-8-11-24)37(30(36)40)22-27(38)21-35-16-15-34(19-25-12-9-13-32-18-25)23-28(35)29(39)33-31(2,3)4/h5-13,18,26-28,38H,1,14-17,19-23H2,2-4H3,(H,33,39)/t26-,27?,28?/m0/s1
InChIKey
RTXGATGTVDJTOM-XWYKLZMASA-N
Compound name
1-[3-[(5S)-5-benzyl-2-oxo-3-prop-2-enylimidazolidin-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

548.3475 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.35478 238.6
[M+Na]+ 571.33672 238.0
[M-H]- 547.34022 241.7
[M+NH4]+ 566.38132 236.3
[M+K]+ 587.31066 230.8
[M+H-H2O]+ 531.34476 225.1
[M+HCOO]- 593.34570 243.5
[M+CH3COO]- 607.36135 252.6
[M+Na-2H]- 569.32217 231.5
[M]+ 548.34695 234.1
[M]- 548.34805 234.1
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.