CID 481170

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

Structural Information

Molecular Formula
C29H45N5O5S
SMILES
CC(C)CN(CC(CN1CCN(C[C@H]1C(=O)NC(C)(C)C)CC2=CN=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H45N5O5S/c1-22(2)17-34(40(37,38)26-11-9-25(39-6)10-12-26)20-24(35)19-33-15-14-32(18-23-8-7-13-30-16-23)21-27(33)28(36)31-29(3,4)5/h7-13,16,22,24,27,35H,14-15,17-21H2,1-6H3,(H,31,36)/t24?,27-/m0/s1
InChIKey
QAUAUZYUXBTTAB-WKDCXCOVSA-N
Compound name
(2S)-N-tert-butyl-1-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]propyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.31415 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.32143 235.1
[M+Na]+ 598.30337 233.2
[M-H]- 574.30687 238.4
[M+NH4]+ 593.34797 233.5
[M+K]+ 614.27731 230.4
[M+H-H2O]+ 558.31141 224.0
[M+HCOO]- 620.31235 239.0
[M+CH3COO]- 634.32800 259.5
[M+Na-2H]- 596.28882 233.3
[M]+ 575.31360 237.2
[M]- 575.31470 237.2
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.