CID 488084

Chembl56247

Structural Information

Molecular Formula
C32H48N4O6S2
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=CSC=C4)O
InChI
InChI=1S/C32H48N4O6S2/c1-22(2)29-28(12-16-44(29,40)41)42-31(39)33-25(17-23-9-7-6-8-10-23)27(37)20-36-14-13-35(18-24-11-15-43-21-24)19-26(36)30(38)34-32(3,4)5/h6-11,15,21-22,25-29,37H,12-14,16-20H2,1-5H3,(H,33,39)(H,34,38)/t25-,26-,27+,28+,29+/m0/s1
InChIKey
TUTXAZXTRDKQTM-MUPNWXRXSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(thiophen-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

648.3015 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30878 246.2
[M+Na]+ 671.29072 242.7
[M-H]- 647.29422 252.0
[M+NH4]+ 666.33532 248.2
[M+K]+ 687.26466 240.3
[M+H-H2O]+ 631.29876 240.3
[M+HCOO]- 693.29970 245.4
[M+CH3COO]- 707.31535 264.0
[M+Na-2H]- 669.27617 239.7
[M]+ 648.30095 247.2
[M]- 648.30205 247.2
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.