CID 461620

Bdbm295

Structural Information

Molecular Formula
C32H54N4O6S
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)CC(C)(C)C)O
InChI
InChI=1S/C32H54N4O6S/c1-22(2)28-27(14-17-43(28,40)41)42-30(39)33-24(18-23-12-10-9-11-13-23)26(37)20-36-16-15-35(21-31(3,4)5)19-25(36)29(38)34-32(6,7)8/h9-13,22,24-28,37H,14-21H2,1-8H3,(H,33,39)(H,34,38)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
QLRILQAKWMNACH-UZSVIBPSSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-(2,2-dimethylpropyl)piperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.38368 244.2
[M+Na]+ 645.36562 240.1
[M-H]- 621.36912 246.9
[M+NH4]+ 640.41022 245.6
[M+K]+ 661.33956 239.3
[M+H-H2O]+ 605.37366 237.5
[M+HCOO]- 667.37460 244.5
[M+CH3COO]- 681.39025 265.2
[M+Na-2H]- 643.35107 238.2
[M]+ 622.37585 244.7
[M]- 622.37695 244.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.