CID 461615

(2r,3r)-2-isopropyl-1,1-dioxidotetrahydro-3-thienyl ((1s,2r)-1-benzyl-3-{(2s)-2-[(tert-butylamino)carbonyl]-4-ethylpiperazin-1-yl}-2-hydroxypropyl)carbamate

Structural Information

Molecular Formula
C29H48N4O6S
SMILES
CCN1CCN([C@@H](C1)C(=O)NC(C)(C)C)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)O
InChI
InChI=1S/C29H48N4O6S/c1-7-32-14-15-33(23(18-32)27(35)31-29(4,5)6)19-24(34)22(17-21-11-9-8-10-12-21)30-28(36)39-25-13-16-40(37,38)26(25)20(2)3/h8-12,20,22-26,34H,7,13-19H2,1-6H3,(H,30,36)(H,31,35)/t22-,23-,24+,25+,26+/m0/s1
InChIKey
HIXQXBBLCWSXAV-FZPKUJNRSA-N
Compound name
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl] N-[(2S,3R)-4-[(2S)-2-(tert-butylcarbamoyl)-4-ethylpiperazin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.32947 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.33675 235.0
[M+Na]+ 603.31869 232.0
[M-H]- 579.32219 238.0
[M+NH4]+ 598.36329 237.9
[M+K]+ 619.29263 230.5
[M+H-H2O]+ 563.32673 227.6
[M+HCOO]- 625.32767 237.7
[M+CH3COO]- 639.34332 257.0
[M+Na-2H]- 601.30414 228.0
[M]+ 580.32892 235.0
[M]- 580.33002 235.0
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.