CID 15954306

(3s,4as,8as)-n-(tert-butyl)-2-{(2r,3s)-2-hydroxy-3-[(3-methoxy-2-methylbenzoyl)amino]-4-phenylbutyl}decahydroisoquinoline-3-carboxamide

Structural Information

Molecular Formula
C33H47N3O4
SMILES
CC1=C(C=CC=C1OC)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C33H47N3O4/c1-22-26(16-11-17-30(22)40-5)31(38)34-27(18-23-12-7-6-8-13-23)29(37)21-36-20-25-15-10-9-14-24(25)19-28(36)32(39)35-33(2,3)4/h6-8,11-13,16-17,24-25,27-29,37H,9-10,14-15,18-21H2,1-5H3,(H,34,38)(H,35,39)/t24-,25+,27-,28-,29+/m0/s1
InChIKey
OOBLKENPEHYALF-RIVMDFSBSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(3-methoxy-2-methylbenzoyl)amino]-4-phenylbutyl]-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

549.3566 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.36388 235.2
[M+Na]+ 572.34582 231.2
[M-H]- 548.34932 239.4
[M+NH4]+ 567.39042 236.9
[M+K]+ 588.31976 227.8
[M+H-H2O]+ 532.35386 224.2
[M+HCOO]- 594.35480 241.3
[M+CH3COO]- 608.37045 258.1
[M+Na-2H]- 570.33127 229.8
[M]+ 549.35605 229.7
[M]- 549.35715 229.7
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.