CID 462735

Chembl75833

Structural Information

Molecular Formula
C33H49N5O6S
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=CN=CC=C4)O
InChI
InChI=1S/C33H49N5O6S/c1-23(2)30-29(13-17-45(30,42)43)44-32(41)35-26(18-24-10-7-6-8-11-24)28(39)22-38-16-15-37(20-25-12-9-14-34-19-25)21-27(38)31(40)36-33(3,4)5/h6-12,14,19,23,26-30,39H,13,15-18,20-22H2,1-5H3,(H,35,41)(H,36,40)/t26-,27-,28+,29+,30+/m0/s1
InChIKey
YQYDZWKJUWHUEW-ATAZIPLOSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-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

643.34033 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.34761 246.3
[M+Na]+ 666.32955 242.5
[M-H]- 642.33305 251.2
[M+NH4]+ 661.37415 244.6
[M+K]+ 682.30349 240.3
[M+H-H2O]+ 626.33759 236.8
[M+HCOO]- 688.33853 247.8
[M+CH3COO]- 702.35418 267.1
[M+Na-2H]- 664.31500 240.5
[M]+ 643.33978 245.5
[M]- 643.34088 245.5
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

No patent data available for this compound.