CID 488094

Chembl301269

Structural Information

Molecular Formula
C34H48N4O6S3
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=C(S4)C=CS5)O
InChI
InChI=1S/C34H48N4O6S3/c1-22(2)31-28(12-16-47(31,42)43)44-33(41)35-25(17-23-9-7-6-8-10-23)27(39)21-38-14-13-37(20-26(38)32(40)36-34(3,4)5)19-24-18-30-29(46-24)11-15-45-30/h6-11,15,18,22,25-28,31,39H,12-14,16-17,19-21H2,1-5H3,(H,35,41)(H,36,40)/t25-,26-,27+,28+,31+/m0/s1
InChIKey
FVPLDCLMENGNJU-QPNMCIIHSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(thieno[3,2-b]thiophen-5-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

704.2736 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.28088 254.3
[M+Na]+ 727.26282 252.8
[M-H]- 703.26632 260.9
[M+NH4]+ 722.30742 257.7
[M+K]+ 743.23676 250.2
[M+H-H2O]+ 687.27086 252.2
[M+HCOO]- 749.27180 250.5
[M+CH3COO]- 763.28745 270.1
[M+Na-2H]- 725.24827 251.1
[M]+ 704.27305 258.5
[M]- 704.27415 258.5
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.