CID 481376

((2s)-1-{3-hydroxy-4-[(2-methylpropyl)(phenylsulfonyl)amino]butyl}-4-(3-pyridylmethyl)piperazin-2-yl)-n-(tert-butyl)carboxamide

Structural Information

Molecular Formula
C29H45N5O4S
SMILES
CC(C)CN(CC(CCN1CCN(C[C@H]1C(=O)NC(C)(C)C)CC2=CN=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C29H45N5O4S/c1-23(2)19-34(39(37,38)26-11-7-6-8-12-26)21-25(35)13-15-33-17-16-32(20-24-10-9-14-30-18-24)22-27(33)28(36)31-29(3,4)5/h6-12,14,18,23,25,27,35H,13,15-17,19-22H2,1-5H3,(H,31,36)/t25?,27-/m0/s1
InChIKey
WIEFEDGFTXTUCI-GPNIZQGCSA-N
Compound name
(2S)-1-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.3192 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.32648 232.2
[M+Na]+ 582.30842 229.8
[M-H]- 558.31192 235.2
[M+NH4]+ 577.35302 231.1
[M+K]+ 598.28236 226.1
[M+H-H2O]+ 542.31646 221.0
[M+HCOO]- 604.31740 236.0
[M+CH3COO]- 618.33305 256.0
[M+Na-2H]- 580.29387 230.6
[M]+ 559.31865 232.6
[M]- 559.31975 232.6
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.