CID 462133

Schembl14183965

Structural Information

Molecular Formula
C31H50N4O4
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)C(C)(C)C(=O)N
InChI
InChI=1S/C31H50N4O4/c1-20(31(5,6)29(32)39)27(37)33-24(16-21-12-8-7-9-13-21)26(36)19-35-18-23-15-11-10-14-22(23)17-25(35)28(38)34-30(2,3)4/h7-9,12-13,20,22-26,36H,10-11,14-19H2,1-6H3,(H2,32,39)(H,33,37)(H,34,38)/t20-,22-,23+,24-,25-,26+/m0/s1
InChIKey
IECGRBRJMUSMPH-ZOSKBQBPSA-N
Compound name
(3R)-N'-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2,2,3-trimethylbutanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

542.3832 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.39048 229.4
[M+Na]+ 565.37242 223.0
[M-H]- 541.37592 229.6
[M+NH4]+ 560.41702 231.0
[M+K]+ 581.34636 221.9
[M+H-H2O]+ 525.38046 221.1
[M+HCOO]- 587.38140 232.5
[M+CH3COO]- 601.39705 260.1
[M+Na-2H]- 563.35787 223.6
[M]+ 542.38265 221.5
[M]- 542.38375 221.5
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

patents stripe