CID 477349

(4as,8as)-2-[3-((r)-5-benzyl-3-cyclohex-2-enyl-2-oxo-pyrrolidin-1-yl)-2-hydroxypropyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C34H51N3O3
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](CC(C3=O)C4CCCC=C4)CC5=CC=CC=C5)O
InChI
InChI=1S/C34H51N3O3/c1-34(2,3)35-32(39)31-19-26-16-10-11-17-27(26)21-36(31)22-29(38)23-37-28(18-24-12-6-4-7-13-24)20-30(33(37)40)25-14-8-5-9-15-25/h4,6-8,12-14,25-31,38H,5,9-11,15-23H2,1-3H3,(H,35,39)/t25?,26-,27+,28-,29?,30?,31?/m0/s1
InChIKey
RPLUPXHOMUJZIU-AQKIPNCXSA-N
Compound name
(4aS,8aS)-2-[3-[(5R)-5-benzyl-3-cyclohex-2-en-1-yl-2-oxopyrrolidin-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

549.39307 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.40035 238.3
[M+Na]+ 572.38229 233.3
[M-H]- 548.38579 243.5
[M+NH4]+ 567.42689 240.3
[M+K]+ 588.35623 227.3
[M+H-H2O]+ 532.39033 226.5
[M+HCOO]- 594.39127 239.7
[M+CH3COO]- 608.40692 253.7
[M+Na-2H]- 570.36774 228.3
[M]+ 549.39252 226.9
[M]- 549.39362 226.9
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.