CID 481377

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

Structural Information

Molecular Formula
C29H43N5O5S
SMILES
CC(C)CN(CC(CC(=O)N1CCN(C[C@H]1C(=O)NC(C)(C)C)CC2=CN=CC=C2)O)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C29H43N5O5S/c1-22(2)18-33(40(38,39)25-11-7-6-8-12-25)20-24(35)16-27(36)34-15-14-32(19-23-10-9-13-30-17-23)21-26(34)28(37)31-29(3,4)5/h6-13,17,22,24,26,35H,14-16,18-21H2,1-5H3,(H,31,37)/t24?,26-/m0/s1
InChIKey
IPGIYTLCCLTQJY-JKGBFCRXSA-N
Compound name
(2S)-1-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxybutanoyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.29846 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.30574 232.5
[M+Na]+ 596.28768 229.9
[M-H]- 572.29118 235.7
[M+NH4]+ 591.33228 230.7
[M+K]+ 612.26162 227.1
[M+H-H2O]+ 556.29572 221.7
[M+HCOO]- 618.29666 235.8
[M+CH3COO]- 632.31231 257.7
[M+Na-2H]- 594.27313 230.7
[M]+ 573.29791 233.0
[M]- 573.29901 233.0
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.