CID 477337

(4as,8as)-2-[3-((s)-6-benzyl-3,3-dimethyl-2-oxo-piperazin-1-yl)-2-hydroxy-propyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C30H48N4O3
SMILES
CC1(C(=O)N([C@H](CN1)CC2=CC=CC=C2)CC(CN3C[C@H]4CCCC[C@H]4CC3C(=O)NC(C)(C)C)O)C
InChI
InChI=1S/C30H48N4O3/c1-29(2,3)32-27(36)26-16-22-13-9-10-14-23(22)18-33(26)19-25(35)20-34-24(15-21-11-7-6-8-12-21)17-31-30(4,5)28(34)37/h6-8,11-12,22-26,31,35H,9-10,13-20H2,1-5H3,(H,32,36)/t22-,23+,24-,25?,26?/m0/s1
InChIKey
HICROZSCZUCCDJ-LTKVOYPCSA-N
Compound name
(4aS,8aS)-2-[3-[(6S)-6-benzyl-3,3-dimethyl-2-oxopiperazin-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

512.3726 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.37988 231.7
[M+Na]+ 535.36182 229.5
[M-H]- 511.36532 231.9
[M+NH4]+ 530.40642 234.3
[M+K]+ 551.33576 223.9
[M+H-H2O]+ 495.36986 220.5
[M+HCOO]- 557.37080 231.1
[M+CH3COO]- 571.38645 246.1
[M+Na-2H]- 533.34727 226.2
[M]+ 512.37205 221.6
[M]- 512.37315 221.6
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.