CID 459883

Schembl14183966

Structural Information

Molecular Formula
C31H49N3O5
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)O
InChI
InChI=1S/C31H49N3O5/c1-20(31(5,6)29(38)39)27(36)32-24(16-21-12-8-7-9-13-21)26(35)19-34-18-23-15-11-10-14-22(23)17-25(34)28(37)33-30(2,3)4/h7-9,12-13,20,22-26,35H,10-11,14-19H2,1-6H3,(H,32,36)(H,33,37)(H,38,39)/t20-,22-,23+,24-,25-,26+/m0/s1
InChIKey
WIZAUGOUEFOGLR-ZOSKBQBPSA-N
Compound name
(3R)-4-[[(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]amino]-2,2,3-trimethyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

543.36725 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.37453 228.6
[M+Na]+ 566.35647 222.4
[M-H]- 542.35997 228.0
[M+NH4]+ 561.40107 229.9
[M+K]+ 582.33041 221.3
[M+H-H2O]+ 526.36451 220.7
[M+HCOO]- 588.36545 229.9
[M+CH3COO]- 602.38110 255.3
[M+Na-2H]- 564.34192 223.0
[M]+ 543.36670 221.9
[M]- 543.36780 221.9
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

patents stripe