CID 481323

Benzyl (3s)-3-(tert-butylcarbamoyl)-4-[(2s)-2-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butyl]piperazine-1-carboxylate

Structural Information

Molecular Formula
C32H48N4O7S
SMILES
CC(C)CN(CC[C@@H](CN1CCN(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/C32H48N4O7S/c1-24(2)20-36(44(40,41)28-14-12-27(42-6)13-15-28)17-16-26(37)21-34-18-19-35(22-29(34)30(38)33-32(3,4)5)31(39)43-23-25-10-8-7-9-11-25/h7-15,24,26,29,37H,16-23H2,1-6H3,(H,33,38)/t26-,29-/m0/s1
InChIKey
FRROYVIGJNJKHJ-WNJJXGMVSA-N
Compound name
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S)-2-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.32434 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.33162 246.2
[M+Na]+ 655.31356 242.2
[M-H]- 631.31706 250.1
[M+NH4]+ 650.35816 243.2
[M+K]+ 671.28750 241.3
[M+H-H2O]+ 615.32160 235.3
[M+HCOO]- 677.32254 250.0
[M+CH3COO]- 691.33819 268.5
[M+Na-2H]- 653.29901 243.2
[M]+ 632.32379 250.3
[M]- 632.32489 250.3
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.