CID 462733

Chembl310485

Structural Information

Molecular Formula
C38H52N4O6S
SMILES
CC(C)[C@@H]1[C@@H](CCS1(=O)=O)OC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN3CCN(C[C@H]3C(=O)NC(C)(C)C)CC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H52N4O6S/c1-26(2)35-34(17-20-49(35,46)47)48-37(45)39-31(22-27-11-7-6-8-12-27)33(43)25-42-19-18-41(24-32(42)36(44)40-38(3,4)5)23-28-15-16-29-13-9-10-14-30(29)21-28/h6-16,21,26,31-35,43H,17-20,22-25H2,1-5H3,(H,39,45)(H,40,44)/t31-,32-,33+,34+,35+/m0/s1
InChIKey
XUVNVRTUPCWABM-YQAAHHDASA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(naphthalen-2-ylmethyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.3608 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.36808 258.3
[M+Na]+ 715.35002 253.9
[M-H]- 691.35352 264.3
[M+NH4]+ 710.39462 256.6
[M+K]+ 731.32396 251.6
[M+H-H2O]+ 675.35806 248.8
[M+HCOO]- 737.35900 258.7
[M+CH3COO]- 751.37465 277.7
[M+Na-2H]- 713.33547 252.9
[M]+ 692.36025 257.8
[M]- 692.36135 257.8
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.