CID 471951

(4-{3-[(5s)-2-oxo-5-benzyl-3-prop-2-enylimidazolidinyl]-2-hydroxypropyl}-4-azabicyclo[4.4.0]dec-3-yl)-n-(tert-butyl)carboxamide

Structural Information

Molecular Formula
C30H46N4O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CN(C3=O)CC=C)CC4=CC=CC=C4)O
InChI
InChI=1S/C30H46N4O3/c1-5-15-32-19-25(16-22-11-7-6-8-12-22)34(29(32)37)21-26(35)20-33-18-24-14-10-9-13-23(24)17-27(33)28(36)31-30(2,3)4/h5-8,11-12,23-27,35H,1,9-10,13-21H2,2-4H3,(H,31,36)/t23-,24+,25-,26?,27?/m0/s1
InChIKey
HWUKESYQYPKUAQ-UCKOTGOJSA-N
Compound name
(4aS,8aS)-2-[3-[(5S)-5-benzyl-2-oxo-3-prop-2-enylimidazolidin-1-yl]-2-hydroxypropyl]-N-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.357 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.36428 231.4
[M+Na]+ 533.34622 229.5
[M-H]- 509.34972 233.6
[M+NH4]+ 528.39082 234.6
[M+K]+ 549.32016 223.4
[M+H-H2O]+ 493.35426 220.5
[M+HCOO]- 555.35520 234.8
[M+CH3COO]- 569.37085 247.2
[M+Na-2H]- 531.33167 223.1
[M]+ 510.35645 224.1
[M]- 510.35755 224.1
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.