CID 481333

1-[3-[benzenesulfonyl(isobutyl)amino]-2-hydroxy-propyl]-n-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C28H43N5O4S
SMILES
CC(C)CN(CC(CN1CCN(CC1C(=O)NC(C)(C)C)CC2=CN=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C28H43N5O4S/c1-22(2)17-33(38(36,37)25-11-7-6-8-12-25)20-24(34)19-32-15-14-31(18-23-10-9-13-29-16-23)21-26(32)27(35)30-28(3,4)5/h6-13,16,22,24,26,34H,14-15,17-21H2,1-5H3,(H,30,35)
InChIKey
MYTUBMHXYQKXLZ-UHFFFAOYSA-N
Compound name
1-[3-[benzenesulfonyl(2-methylpropyl)amino]-2-hydroxypropyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.3036 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.31088 228.3
[M+Na]+ 568.29282 226.4
[M-H]- 544.29632 231.5
[M+NH4]+ 563.33742 227.8
[M+K]+ 584.26676 222.9
[M+H-H2O]+ 528.30086 217.3
[M+HCOO]- 590.30180 232.4
[M+CH3COO]- 604.31745 253.2
[M+Na-2H]- 566.27827 227.1
[M]+ 545.30305 228.4
[M]- 545.30415 228.4
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.