CID 477363

(4as,8as)-2-[3-(3-benzyl-5-oxo-1-oxa-4-aza-spiro[5.5]undec-4-yl)-2-hydroxy-propyl]-decahydro-isoquinoline-3-carboxylic acid tert-butylamide

Structural Information

Molecular Formula
C33H51N3O4
SMILES
CC(C)(C)NC(=O)C1C[C@@H]2CCCC[C@@H]2CN1CC(CN3[C@H](COC4(C3=O)CCCCC4)CC5=CC=CC=C5)O
InChI
InChI=1S/C33H51N3O4/c1-32(2,3)34-30(38)29-19-25-14-8-9-15-26(25)20-35(29)21-28(37)22-36-27(18-24-12-6-4-7-13-24)23-40-33(31(36)39)16-10-5-11-17-33/h4,6-7,12-13,25-29,37H,5,8-11,14-23H2,1-3H3,(H,34,38)/t25-,26+,27-,28?,29?/m0/s1
InChIKey
FCUJFFKMLBINHS-WIHWRNPQSA-N
Compound name
(4aS,8aS)-2-[3-[(3S)-3-benzyl-5-oxo-1-oxa-4-azaspiro[5.5]undecan-4-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

553.38794 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.39522 238.3
[M+Na]+ 576.37716 233.1
[M-H]- 552.38066 242.0
[M+NH4]+ 571.42176 239.0
[M+K]+ 592.35110 229.4
[M+H-H2O]+ 536.38520 225.3
[M+HCOO]- 598.38614 235.5
[M+CH3COO]- 612.40179 253.3
[M+Na-2H]- 574.36261 232.6
[M]+ 553.38739 225.6
[M]- 553.38849 225.6
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.