CID 5482285

(3s,4as,8as)-2-[(2s,3r)-3-benzyl-2-hydroxy-4-(indan-1-ylamino)-4-oxo-butyl]-n-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-1h-isoquinoline-3-carboxamide

Structural Information

Molecular Formula
C34H47N3O3
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@H]([C@@H](CC3=CC=CC=C3)C(=O)NC4CCC5=CC=CC=C45)O
InChI
InChI=1S/C34H47N3O3/c1-34(2,3)36-33(40)30-20-25-14-7-8-15-26(25)21-37(30)22-31(38)28(19-23-11-5-4-6-12-23)32(39)35-29-18-17-24-13-9-10-16-27(24)29/h4-6,9-13,16,25-26,28-31,38H,7-8,14-15,17-22H2,1-3H3,(H,35,39)(H,36,40)/t25-,26+,28+,29?,30-,31+/m0/s1
InChIKey
OZDNBPNTLQZBFI-HNLSAZIDSA-N
Compound name
(3S,4aS,8aS)-2-[(2S,3R)-3-benzyl-4-(2,3-dihydro-1H-inden-1-ylamino)-2-hydroxy-4-oxobutyl]-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

545.36176 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.36904 231.6
[M+Na]+ 568.35098 226.3
[M-H]- 544.35448 236.1
[M+NH4]+ 563.39558 235.7
[M+K]+ 584.32492 221.5
[M+H-H2O]+ 528.35902 221.5
[M+HCOO]- 590.35996 236.1
[M+CH3COO]- 604.37561 255.3
[M+Na-2H]- 566.33643 225.6
[M]+ 545.36121 222.7
[M]- 545.36231 222.7
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.