CID 481268

Benzyl (3s)-3-(tert-butylcarbamoyl)-4-[(3s)-3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanoyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C32H46N4O8S
SMILES
CC(C)CN(C[C@H](CC(=O)N1CCN(C[C@H]1C(=O)NC(C)(C)C)C(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C32H46N4O8S/c1-23(2)19-35(45(41,42)27-14-12-26(43-6)13-15-27)20-25(37)18-29(38)36-17-16-34(21-28(36)30(39)33-32(3,4)5)31(40)44-22-24-10-8-7-9-11-24/h7-15,23,25,28,37H,16-22H2,1-6H3,(H,33,39)/t25-,28-/m0/s1
InChIKey
XKXIRWGERJJTFV-LSYYVWMOSA-N
Compound name
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanoyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.30365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.31093 245.8
[M+Na]+ 669.29287 241.4
[M-H]- 645.29637 249.8
[M+NH4]+ 664.33747 241.9
[M+K]+ 685.26681 241.6
[M+H-H2O]+ 629.30091 235.3
[M+HCOO]- 691.30185 249.0
[M+CH3COO]- 705.31750 270.3
[M+Na-2H]- 667.27832 242.6
[M]+ 646.30310 249.9
[M]- 646.30420 249.9
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.