CID 468574

Chembl304732

Structural Information

Molecular Formula
C28H47N3O4
SMILES
CC(C)C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@](C1)([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C28H47N3O4/c1-20(2)17-22(24(32)30-26(3,4)5)31-16-12-15-28(34,19-31)23(18-21-13-10-9-11-14-21)29-25(33)35-27(6,7)8/h9-11,13-14,20,22-23,34H,12,15-19H2,1-8H3,(H,29,33)(H,30,32)/t22-,23-,28-/m0/s1
InChIKey
YCSRTJWGTJHQKF-LXWOLXCRSA-N
Compound name
tert-butyl N-[(1S)-1-[(3S)-1-[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-3-hydroxypiperidin-3-yl]-2-phenylethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.35666 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.36394 221.2
[M+Na]+ 512.34588 218.4
[M-H]- 488.34938 222.5
[M+NH4]+ 507.39048 227.3
[M+K]+ 528.31982 217.7
[M+H-H2O]+ 472.35392 213.8
[M+HCOO]- 534.35486 229.1
[M+CH3COO]- 548.37051 244.3
[M+Na-2H]- 510.33133 218.2
[M]+ 489.35611 219.1
[M]- 489.35721 219.1
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.